9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene

C48H29N3 — CID 145105413

IUPAC9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2ccc4c5ccccc5ccc4c2c2c4ccccc4n(-n4c5ccccc5c5ccccc54)c23)cc1
InChIInChI=1S/C48H29N3/c1-2-15-31(16-3-1)49-40-22-10-8-20-37(40)46-47(49)39-29-28-33-32-17-5-4-14-30(32)26-27-36(33)44(39)45-38-21-9-13-25-43(38)51(48(45)46)50-41-23-11-6-18-34(41)35-19-7-12-24-42(35)50/h1-29H
InChIKeyCENINENNNCTYIN-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.77
Rot. Bonds2

About 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene

9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene (PubChem CID 145105413) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene.

Molecular Properties

Compound Name9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene
PubChem CID145105413
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2ccc4c5ccccc5ccc4c2c2c4ccccc4n(-n4c5ccccc5c5ccccc54)c23)cc1
InChIInChI=1S/C48H29N3/c1-2-15-31(16-3-1)49-40-22-10-8-20-37(40)46-47(49)39-29-28-33-32-17-5-4-14-30(32)26-27-36(33)44(39)45-38-21-9-13-25-43(38)51(48(45)46)50-41-23-11-6-18-34(41)35-19-7-12-24-42(35)50/h1-29H
InChIKeyCENINENNNCTYIN-UHFFFAOYSA-N
XLogP12.77
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene?
The IUPAC name of 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene (CID 145105413) is 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene.
What is the SMILES notation for 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene?
The canonical SMILES for 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene is c1ccc(-n2c3ccccc3c3c2c2ccc4c5ccccc5ccc4c2c2c4ccccc4n(-n4c5ccccc5c5ccccc54)c23)cc1.
What is the InChIKey of 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene?
The InChIKey is CENINENNNCTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-15-31(16-3-1)49-40-22-10-8-20-37(40)46-47(49)39-29-28-33-32-17-5-4-14-30(32)26-27-36(33)44(39)45-38-21-9-13-25-43(38)51(48(45)46)50-41-23-11-6-18-34(41)35-19-7-12-24-42(35)50/h1-29H.
What are the key properties of 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene?
9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene has a molecular weight of 647.78 g/mol, XLogP of 12.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-18-phenyl-9,18-diazaoctacyclo[18.12.0.02,10.03,8.011,19.012,17.023,32.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(32),24,26,28,30-pentadecaene is sourced from PubChem (CID 145105413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).