11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C55H33N3O — CID 162703315

IUPAC11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c3oc4ccccc4c3c12
InChIInChI=1S/C55H33N3O/c1-2-14-40-35(13-1)29-30-46-52(40)53-45-19-7-12-24-51(45)59-55(53)54(56-46)36-27-25-34(26-28-36)37-31-38(57-47-20-8-3-15-41(47)42-16-4-9-21-48(42)57)33-39(32-37)58-49-22-10-5-17-43(49)44-18-6-11-23-50(44)58/h1-33H
InChIKeyHSJHDQBOFZHHMB-UHFFFAOYSA-N
MW751.89 g/mol
LogP14.82
Rot. Bonds4

About 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 162703315) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID162703315
Molecular FormulaC55H33N3O
Molecular Weight751.89 g/mol
Exact Mass751.26
IUPAC Name11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c3oc4ccccc4c3c12
InChIInChI=1S/C55H33N3O/c1-2-14-40-35(13-1)29-30-46-52(40)53-45-19-7-12-24-51(45)59-55(53)54(56-46)36-27-25-34(26-28-36)37-31-38(57-47-20-8-3-15-41(47)42-16-4-9-21-48(42)57)33-39(32-37)58-49-22-10-5-17-43(49)44-18-6-11-23-50(44)58/h1-33H
InChIKeyHSJHDQBOFZHHMB-UHFFFAOYSA-N
XLogP14.82
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;11-[3-(4-diphenylphosphorylphenyl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 163794468
14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122179
6-[3-carbazol-9-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129086158
11-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703271
6-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-[1]benzofuro[2,3-c]quinoline
CID 158919609
1-[4-[2-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 162455078
11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162703534
3-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-1-phenylbenzo[f]quinoline
CID 138643727
15-(1-phenylbenzo[f]quinazolin-3-yl)-24-(4-phenylphenyl)-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678360
6-[3-[4-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2-phenyl-[1]benzofuro[2,3-c]quinoline
CID 146489479
12-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine;12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine;12-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine;12-(4-phenanthren-9-ylphenyl)-[1]benzofuro[2,3-i]phenanthridine
CID 161471889
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 163679241

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 162703315) is 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c3oc4ccccc4c3c12.
What is the InChIKey of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is HSJHDQBOFZHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c1-2-14-40-35(13-1)29-30-46-52(40)53-45-19-7-12-24-51(45)59-55(53)54(56-46)36-27-25-34(26-28-36)37-31-38(57-47-20-8-3-15-41(47)42-16-4-9-21-48(42)57)33-39(32-37)58-49-22-10-5-17-43(49)44-18-6-11-23-50(44)58/h1-33H.
What are the key properties of 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 751.89 g/mol, XLogP of 14.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 162703315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).