20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline

C151H99N9OS — CID 157442848

IUPAC20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline
SMILESCc1ccc2c(-c3ccccc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c2n1.Cc1ccnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c12.Cc1ccnc2c1c(-c1ccc3oc4ccccc4c3c1)cc1cc3c4ccccc4n(-c4ccccc4)c3cc12.c1ccc(-n2c3ccccc3c3cc4cc(-c5cccc6sc7ccccc7c56)c5cccnc5c4cc32)cc1
InChIInChI=1S/C44H31N3.C38H24N2O.C37H22N2S.C32H22N2/c1-30-25-26-45-44-39(31-21-23-36(24-22-31)46(33-13-5-2-6-14-33)34-15-7-3-8-16-34)27-32-28-40-37-19-11-12-20-41(37)47(35-17-9-4-10-18-35)42(40)29-38(32)43(30)44;1-23-17-18-39-38-30-22-34-31(27-11-5-7-13-33(27)40(34)26-9-3-2-4-10-26)21-25(30)20-29(37(23)38)24-15-16-36-32(19-24)28-12-6-8-14-35(28)41-36;1-2-10-24(11-3-1)39-32-16-6-4-12-25(32)31-21-23-20-30(27-15-9-19-38-37(27)29(23)22-33(31)39)26-14-8-18-35-36(26)28-13-5-7-17-34(28)40-35;1-21-16-17-26-27(22-10-4-2-5-11-22)18-23-19-29-25-14-8-9-15-30(25)34(24-12-6-3-7-13-24)31(29)20-28(23)32(26)33-21/h2-29H,1H3;2-22H,1H3;1-22H;2-20H,1H3
InChIKeyBRWIVDICQNBMPR-UHFFFAOYSA-N
MW2087.58 g/mol
LogP41.27
Rot. Bonds11

About 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline

20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline (PubChem CID 157442848) has the molecular formula C151H99N9OS and a molecular weight of 2087.58 g/mol. Its IUPAC name is 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline
PubChem CID157442848
Molecular FormulaC151H99N9OS
Molecular Weight2087.58 g/mol
Exact Mass2085.77
IUPAC Name20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline
SMILESCc1ccc2c(-c3ccccc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c2n1.Cc1ccnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c12.Cc1ccnc2c1c(-c1ccc3oc4ccccc4c3c1)cc1cc3c4ccccc4n(-c4ccccc4)c3cc12.c1ccc(-n2c3ccccc3c3cc4cc(-c5cccc6sc7ccccc7c56)c5cccnc5c4cc32)cc1
InChIInChI=1S/C44H31N3.C38H24N2O.C37H22N2S.C32H22N2/c1-30-25-26-45-44-39(31-21-23-36(24-22-31)46(33-13-5-2-6-14-33)34-15-7-3-8-16-34)27-32-28-40-37-19-11-12-20-41(37)47(35-17-9-4-10-18-35)42(40)29-38(32)43(30)44;1-23-17-18-39-38-30-22-34-31(27-11-5-7-13-33(27)40(34)26-9-3-2-4-10-26)21-25(30)20-29(37(23)38)24-15-16-36-32(19-24)28-12-6-8-14-35(28)41-36;1-2-10-24(11-3-1)39-32-16-6-4-12-25(32)31-21-23-20-30(27-15-9-19-38-37(27)29(23)22-33(31)39)26-14-8-18-35-36(26)28-13-5-7-17-34(28)40-35;1-21-16-17-26-27(22-10-4-2-5-11-22)18-23-19-29-25-14-8-9-15-30(25)34(24-12-6-3-7-13-24)31(29)20-28(23)32(26)33-21/h2-29H,1H3;2-22H,1H3;1-22H;2-20H,1H3
InChIKeyBRWIVDICQNBMPR-UHFFFAOYSA-N
XLogP41.27
TPSA87.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.58
LogP ≤ 541.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline?
The IUPAC name of 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline (CID 157442848) is 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline.
What is the SMILES notation for 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline?
The canonical SMILES for 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline is Cc1ccc2c(-c3ccccc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c2n1.Cc1ccnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cc4c5ccccc5n(-c5ccccc5)c4cc3c12.Cc1ccnc2c1c(-c1ccc3oc4ccccc4c3c1)cc1cc3c4ccccc4n(-c4ccccc4)c3cc12.c1ccc(-n2c3ccccc3c3cc4cc(-c5cccc6sc7ccccc7c56)c5cccnc5c4cc32)cc1.
What is the InChIKey of 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline?
The InChIKey is BRWIVDICQNBMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3.C38H24N2O.C37H22N2S.C32H22N2/c1-30-25-26-45-44-39(31-21-23-36(24-22-31)46(33-13-5-2-6-14-33)34-15-7-3-8-16-34)27-32-28-40-37-19-11-12-20-41(37)47(35-17-9-4-10-18-35)42(40)29-38(32)43(30)44;1-23-17-18-39-38-30-22-34-31(27-11-5-7-13-33(27)40(34)26-9-3-2-4-10-26)21-25(30)20-29(37(23)38)24-15-16-36-32(19-24)28-12-6-8-14-35(28)41-36;1-2-10-24(11-3-1)39-32-16-6-4-12-25(32)31-21-23-20-30(27-15-9-19-38-37(27)29(23)22-33(31)39)26-14-8-18-35-36(26)28-13-5-7-17-34(28)40-35;1-21-16-17-26-27(22-10-4-2-5-11-22)18-23-19-29-25-14-8-9-15-30(25)34(24-12-6-3-7-13-24)31(29)20-28(23)32(26)33-21/h2-29H,1H3;2-22H,1H3;1-22H;2-20H,1H3.
What are the key properties of 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline?
20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline has a molecular weight of 2087.58 g/mol, XLogP of 41.27, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzofuran-2-yl-18-methyl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-dibenzothiophen-1-yl-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-10,20-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(15-methyl-10-phenyl-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)-N,N-diphenylaniline is sourced from PubChem (CID 157442848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).