18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene

C134H77N7O3S2 — CID 163651416

IUPAC18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3nc4oc5ccc6ccccc6c5c4nc3c2)c1
InChIInChI=1S/2C46H26N2OS.C42H25N3O/c1-3-17-36-33(14-1)34-15-2-4-18-37(34)44-42(36)43-46(49-44)48-40-26-30(22-23-39(40)47-43)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-38-35-16-5-6-21-41(35)50-45(32)38;1-3-14-36-33(11-1)34-12-2-4-15-37(34)44-42(36)43-46(49-44)48-40-26-31(23-24-39(40)47-43)30-10-7-9-29(25-30)27-19-21-28(22-20-27)32-16-8-17-38-35-13-5-6-18-41(35)50-45(32)38;1-2-14-32-26(9-1)20-22-39-40(32)41-42(46-39)44-35-21-19-30(25-36(35)43-41)28-11-7-10-27(23-28)29-12-8-13-31(24-29)45-37-17-5-3-15-33(37)34-16-4-6-18-38(34)45/h2*1-26H;1-25H
InChIKeyIMOJNWFFCNGKBM-UHFFFAOYSA-N
MW1897.27 g/mol
LogP37.52
Rot. Bonds9

About 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene

18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene (PubChem CID 163651416) has the molecular formula C134H77N7O3S2 and a molecular weight of 1897.27 g/mol. Its IUPAC name is 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene.

Molecular Properties

Compound Name18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene
PubChem CID163651416
Molecular FormulaC134H77N7O3S2
Molecular Weight1897.27 g/mol
Exact Mass1895.55
IUPAC Name18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene
SMILESc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3nc4oc5ccc6ccccc6c5c4nc3c2)c1
InChIInChI=1S/2C46H26N2OS.C42H25N3O/c1-3-17-36-33(14-1)34-15-2-4-18-37(34)44-42(36)43-46(49-44)48-40-26-30(22-23-39(40)47-43)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-38-35-16-5-6-21-41(35)50-45(32)38;1-3-14-36-33(11-1)34-12-2-4-15-37(34)44-42(36)43-46(49-44)48-40-26-31(23-24-39(40)47-43)30-10-7-9-29(25-30)27-19-21-28(22-20-27)32-16-8-17-38-35-13-5-6-18-41(35)50-45(32)38;1-2-14-32-26(9-1)20-22-39-40(32)41-42(46-39)44-35-21-19-30(25-36(35)43-41)28-11-7-10-27(23-28)29-12-8-13-31(24-29)45-37-17-5-3-15-33(37)34-16-4-6-18-38(34)45/h2*1-26H;1-25H
InChIKeyIMOJNWFFCNGKBM-UHFFFAOYSA-N
XLogP37.52
TPSA121.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.27
LogP ≤ 537.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene?
The IUPAC name of 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene (CID 163651416) is 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene.
What is the SMILES notation for 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene?
The canonical SMILES for 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene is c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3c3ccccc3c42)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3nc4oc5ccc6ccccc6c5c4nc3c2)c1.
What is the InChIKey of 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene?
The InChIKey is IMOJNWFFCNGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H26N2OS.C42H25N3O/c1-3-17-36-33(14-1)34-15-2-4-18-37(34)44-42(36)43-46(49-44)48-40-26-30(22-23-39(40)47-43)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-38-35-16-5-6-21-41(35)50-45(32)38;1-3-14-36-33(11-1)34-12-2-4-15-37(34)44-42(36)43-46(49-44)48-40-26-31(23-24-39(40)47-43)30-10-7-9-29(25-30)27-19-21-28(22-20-27)32-16-8-17-38-35-13-5-6-18-41(35)50-45(32)38;1-2-14-32-26(9-1)20-22-39-40(32)41-42(46-39)44-35-21-19-30(25-36(35)43-41)28-11-7-10-27(23-28)29-12-8-13-31(24-29)45-37-17-5-3-15-33(37)34-16-4-6-18-38(34)45/h2*1-26H;1-25H.
What are the key properties of 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene?
18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene has a molecular weight of 1897.27 g/mol, XLogP of 37.52, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(3-carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene is sourced from PubChem (CID 163651416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).