15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C114H66N6O2S — CID 158632168

IUPAC15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESc1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)nc4ccccc4c3c12
InChIInChI=1S/2C38H22N2O.C38H22N2S/c1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29;1-3-11-31-28(8-1)36-30(21-20-24-16-19-25-7-6-22-39-38(25)34(24)36)37(40-31)26-17-14-23(15-18-26)27-10-5-13-33-35(27)29-9-2-4-12-32(29)41-33;1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29/h3*1-22H
InChIKeyHZIHFUPVLFGHDD-UHFFFAOYSA-N
MW1583.89 g/mol
LogP31.44
Rot. Bonds6

About 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 158632168) has the molecular formula C114H66N6O2S and a molecular weight of 1583.89 g/mol. Its IUPAC name is 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
PubChem CID158632168
Molecular FormulaC114H66N6O2S
Molecular Weight1583.89 g/mol
Exact Mass1582.50
IUPAC Name15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESc1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)nc4ccccc4c3c12
InChIInChI=1S/2C38H22N2O.C38H22N2S/c1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29;1-3-11-31-28(8-1)36-30(21-20-24-16-19-25-7-6-22-39-38(25)34(24)36)37(40-31)26-17-14-23(15-18-26)27-10-5-13-33-35(27)29-9-2-4-12-32(29)41-33;1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29/h3*1-22H
InChIKeyHZIHFUPVLFGHDD-UHFFFAOYSA-N
XLogP31.44
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.89
LogP ≤ 531.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene with MolForge

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Related Compounds

3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
CID 157225149
CID 157225149
15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzofuran-2-yl-20-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;4-(19-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)-N,N-diphenylaniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 157258443
CID 158692160
CID 158692160
CID 159961606
CID 159961606
CID 160035174
CID 160035174
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
1-(7-Tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
CID 169033846
6-(1-Benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 169033866
6-(1-Benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline
CID 170219860
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905

Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The IUPAC name of 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 158632168) is 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The canonical SMILES for 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)nc4ccccc4c3c12.
What is the InChIKey of 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The InChIKey is HZIHFUPVLFGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H22N2O.C38H22N2S/c1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29;1-3-11-31-28(8-1)36-30(21-20-24-16-19-25-7-6-22-39-38(25)34(24)36)37(40-31)26-17-14-23(15-18-26)27-10-5-13-33-35(27)29-9-2-4-12-32(29)41-33;1-3-12-32-30(9-1)35-31(21-20-24-16-19-25-7-6-22-39-37(25)34(24)35)36(40-32)26-17-14-23(15-18-26)27-10-5-11-29-28-8-2-4-13-33(28)41-38(27)29/h3*1-22H.
What are the key properties of 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 1583.89 g/mol, XLogP of 31.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-dibenzofuran-1-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzofuran-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 158632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).