3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C47H29N5 — CID 163388243

IUPAC3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)c4c(n3)c3ccccc3n3c5ccccc5nc43)cc2)cc1
InChIInChI=1S/C47H29N5/c1-3-13-30(14-4-1)33-25-28-41-37(29-33)35-17-7-10-20-39(35)51(41)34-26-23-32(24-27-34)46-49-44(31-15-5-2-6-16-31)43-45(50-46)36-18-8-11-21-40(36)52-42-22-12-9-19-38(42)48-47(43)52/h1-29H
InChIKeyJARXZLFXFNYXBE-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.68
Rot. Bonds4

About 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 163388243) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID163388243
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)c4c(n3)c3ccccc3n3c5ccccc5nc43)cc2)cc1
InChIInChI=1S/C47H29N5/c1-3-13-30(14-4-1)33-25-28-41-37(29-33)35-17-7-10-20-39(35)51(41)34-26-23-32(24-27-34)46-49-44(31-15-5-2-6-16-31)43-45(50-46)36-18-8-11-21-40(36)52-42-22-12-9-19-38(42)48-47(43)52/h1-29H
InChIKeyJARXZLFXFNYXBE-UHFFFAOYSA-N
XLogP11.68
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
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3-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067272
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
3-(2,4-diphenylquinazolin-7-yl)-9-(4-phenylphenyl)carbazole
CID 145159167
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551
3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 155120354
22-(4-carbazol-9-ylphenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4-carbazol-9-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[2-(4-carbazol-9-ylphenyl)pyrimidin-5-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[5-(4-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158695558
14-(4-carbazol-9-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230261
9-phenyl-3-(4-phenylphenyl)-6-[9-[4-(3-phenylquinoxalin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 59489317

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 163388243) is 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)c4c(n3)c3ccccc3n3c5ccccc5nc43)cc2)cc1.
What is the InChIKey of 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is JARXZLFXFNYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-3-13-30(14-4-1)33-25-28-41-37(29-33)35-17-7-10-20-39(35)51(41)34-26-23-32(24-27-34)46-49-44(31-15-5-2-6-16-31)43-45(50-46)36-18-8-11-21-40(36)52-42-22-12-9-19-38(42)48-47(43)52/h1-29H.
What are the key properties of 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 663.78 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-4,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 163388243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).