13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C53H32N4 — CID 153303794

IUPAC13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILES[2H]c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)cc(-n2c3ccccc3c3cc([2H])ccc32)c1
InChIInChI=1S/C53H32N4/c1-2-14-38-33(13-1)25-28-44-43-27-26-34(31-51(43)57-50-24-12-7-19-45(50)54-53(57)52(38)44)35-29-36(55-46-20-8-3-15-39(46)40-16-4-9-21-47(40)55)32-37(30-35)56-48-22-10-5-17-41(48)42-18-6-11-23-49(42)56/h1-32H/i3D,5D
InChIKeyVFHCYDFJUOUDFT-XBTCESIDSA-N
MW726.88 g/mol
LogP13.81
Rot. Bonds3

About 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 153303794) has the molecular formula C53H32N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID153303794
Molecular FormulaC53H32N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILES[2H]c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)cc(-n2c3ccccc3c3cc([2H])ccc32)c1
InChIInChI=1S/C53H32N4/c1-2-14-38-33(13-1)25-28-44-43-27-26-34(31-51(43)57-50-24-12-7-19-45(50)54-53(57)52(38)44)35-29-36(55-46-20-8-3-15-39(46)40-16-4-9-21-47(40)55)32-37(30-35)56-48-22-10-5-17-41(48)42-18-6-11-23-49(42)56/h1-32H/i3D,5D
InChIKeyVFHCYDFJUOUDFT-XBTCESIDSA-N
XLogP13.81
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Related Compounds

13-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71229737
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole;13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158661900
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
6-[10-[3,5-di(carbazol-9-yl)phenyl]benzo[c]carbazol-7-yl]benzimidazolo[1,2-c]quinazoline;6-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzimidazolo[1,2-c]quinazoline;6-[10-[9-(4-phenylphenyl)carbazol-2-yl]benzo[c]carbazol-7-yl]benzimidazolo[1,2-c]quinazoline
CID 160944711
14-(4-benzo[a]carbazol-11-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(3-carbazol-9-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 159431008
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453877
13-(9,9-dimethylfluoren-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533773
11-[4-carbazol-9-yl-6-(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-decaen-11-yl)-2-pyridinyl]-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 58037854
19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;19-(3-carbazol-9-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;19-(4-naphthalen-1-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
CID 159042734
9-(3-bromophenyl)carbazole;14-(3-carbazol-9-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 162068086
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670

Frequently Asked Questions

What is the IUPAC name of 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 153303794) is 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is [2H]c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)cc(-n2c3ccccc3c3cc([2H])ccc32)c1.
What is the InChIKey of 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is VFHCYDFJUOUDFT-XBTCESIDSA-N. The full InChI is InChI=1S/C53H32N4/c1-2-14-38-33(13-1)25-28-44-43-27-26-34(31-51(43)57-50-24-12-7-19-45(50)54-53(57)52(38)44)35-29-36(55-46-20-8-3-15-39(46)40-16-4-9-21-47(40)55)32-37(30-35)56-48-22-10-5-17-41(48)42-18-6-11-23-49(42)56/h1-32H/i3D,5D.
What are the key properties of 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 726.88 g/mol, XLogP of 13.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3,5-bis(3-deuteriocarbazol-9-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 153303794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).