4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C55H34N4 — CID 58037556

IUPAC4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6n6c7ccccc7nc6c5c4)ccc32)cc1
InChIInChI=1S/C55H34N4/c1-3-13-39(14-4-1)57-49-20-10-7-17-42(49)45-31-36(25-29-51(45)57)35-23-27-41-44-28-24-38(34-54(44)59-53-22-12-9-19-48(53)56-55(59)47(41)33-35)37-26-30-52-46(32-37)43-18-8-11-21-50(43)58(52)40-15-5-2-6-16-40/h1-34H
InChIKeyCSADOWOVRDIZRM-UHFFFAOYSA-N
MW750.91 g/mol
LogP14.32
Rot. Bonds4

About 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58037556) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58037556
Molecular FormulaC55H34N4
Molecular Weight750.91 g/mol
Exact Mass750.28
IUPAC Name4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6n6c7ccccc7nc6c5c4)ccc32)cc1
InChIInChI=1S/C55H34N4/c1-3-13-39(14-4-1)57-49-20-10-7-17-42(49)45-31-36(25-29-51(45)57)35-23-27-41-44-28-24-38(34-54(44)59-53-22-12-9-19-48(53)56-55(59)47(41)33-35)37-26-30-52-46(32-37)43-18-8-11-21-50(43)58(52)40-15-5-2-6-16-40/h1-34H
InChIKeyCSADOWOVRDIZRM-UHFFFAOYSA-N
XLogP14.32
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 514.32
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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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58037556) is 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6n6c7ccccc7nc6c5c4)ccc32)cc1.
What is the InChIKey of 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is CSADOWOVRDIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-3-13-39(14-4-1)57-49-20-10-7-17-42(49)45-31-36(25-29-51(45)57)35-23-27-41-44-28-24-38(34-54(44)59-53-22-12-9-19-48(53)56-55(59)47(41)33-35)37-26-30-52-46(32-37)43-18-8-11-21-50(43)58(52)40-15-5-2-6-16-40/h1-34H.
What are the key properties of 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 750.91 g/mol, XLogP of 14.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58037556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).