4,11-bis(4-carbazol-9-ylphenyl)-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 58037954

IUPAC4,11-bis(4-carbazol-9-ylphenyl)-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
SMILESc1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3n21
InChIInChI=1S/C55H34N4/c1-6-16-49-42(11-1)43-12-2-7-17-50(43)57(49)39-27-21-35(22-28-39)37-25-31-41-46-32-26-38(34-54(46)59-53-20-10-5-15-48(53)56-55(59)47(41)33-37)36-23-29-40(30-24-36)58-51-18-8-3-13-44(51)45-14-4-9-19-52(45)58/h1-34H
InChIKeyXKWIWOPDRYHFDQ-UHFFFAOYSA-N
MW750.91 g/mol
LogP14.32
Rot. Bonds4

About 4,11-bis(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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 58037954) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 4,11-bis(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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 CID58037954
Molecular FormulaC55H34N4
Molecular Weight750.91 g/mol
Exact Mass750.28
IUPAC Name4,11-bis(4-carbazol-9-ylphenyl)-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
SMILESc1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3n21
InChIInChI=1S/C55H34N4/c1-6-16-49-42(11-1)43-12-2-7-17-50(43)57(49)39-27-21-35(22-28-39)37-25-31-41-46-32-26-38(34-54(46)59-53-20-10-5-15-48(53)56-55(59)47(41)33-37)36-23-29-40(30-24-36)58-51-18-8-3-13-44(51)45-14-4-9-19-52(45)58/h1-34H
InChIKeyXKWIWOPDRYHFDQ-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(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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 58037954) is 4,11-bis(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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 c1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3n21.
What is the InChIKey of 4,11-bis(4-carbazol-9-ylphenyl)-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 XKWIWOPDRYHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-6-16-49-42(11-1)43-12-2-7-17-50(43)57(49)39-27-21-35(22-28-39)37-25-31-41-46-32-26-38(34-54(46)59-53-20-10-5-15-48(53)56-55(59)47(41)33-37)36-23-29-40(30-24-36)58-51-18-8-3-13-44(51)45-14-4-9-19-52(45)58/h1-34H.
What are the key properties of 4,11-bis(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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(4-carbazol-9-ylphenyl)-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 58037954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).