3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene

C52H42N4 — CID 58161465

IUPAC3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
SMILESCCn1c2ccccc2c2cc(-n3c(C)c(C)c4cc5ccc6c7c(ccc(c57)c43)cc3c(C)c(C)n(-c4ccc5c(c4)c4ccccc4n5CC)c36)ccc21
InChIInChI=1S/C52H42N4/c1-7-53-45-15-11-9-13-37(45)43-27-35(19-23-47(43)53)55-31(5)29(3)41-25-33-18-22-40-50-34(17-21-39(49(33)50)51(41)55)26-42-30(4)32(6)56(52(40)42)36-20-24-48-44(28-36)38-14-10-12-16-46(38)54(48)8-2/h9-28H,7-8H2,1-6H3
InChIKeyZICCFLQUVOPQDF-UHFFFAOYSA-N
MW722.94 g/mol
LogP13.96
Rot. Bonds4

About 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene

3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene (PubChem CID 58161465) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene.

Molecular Properties

Compound Name3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
PubChem CID58161465
Molecular FormulaC52H42N4
Molecular Weight722.94 g/mol
Exact Mass722.34
IUPAC Name3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
SMILESCCn1c2ccccc2c2cc(-n3c(C)c(C)c4cc5ccc6c7c(ccc(c57)c43)cc3c(C)c(C)n(-c4ccc5c(c4)c4ccccc4n5CC)c36)ccc21
InChIInChI=1S/C52H42N4/c1-7-53-45-15-11-9-13-37(45)43-27-35(19-23-47(43)53)55-31(5)29(3)41-25-33-18-22-40-50-34(17-21-39(49(33)50)51(41)55)26-42-30(4)32(6)56(52(40)42)36-20-24-48-44(28-36)38-14-10-12-16-46(38)54(48)8-2/h9-28H,7-8H2,1-6H3
InChIKeyZICCFLQUVOPQDF-UHFFFAOYSA-N
XLogP13.96
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene with MolForge

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Related Compounds

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CID 177442338
4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
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3,8-di(anthracen-2-yl)-1,2,6,7-tetramethylindolo[7,6-g]indole
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4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161557
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CID 19788789
5,19-di(carbazol-9-yl)-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaene
CID 132542295
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CID 122465510
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Frequently Asked Questions

What is the IUPAC name of 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?
The IUPAC name of 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene (CID 58161465) is 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene.
What is the SMILES notation for 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?
The canonical SMILES for 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene is CCn1c2ccccc2c2cc(-n3c(C)c(C)c4cc5ccc6c7c(ccc(c57)c43)cc3c(C)c(C)n(-c4ccc5c(c4)c4ccccc4n5CC)c36)ccc21.
What is the InChIKey of 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?
The InChIKey is ZICCFLQUVOPQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-7-53-45-15-11-9-13-37(45)43-27-35(19-23-47(43)53)55-31(5)29(3)41-25-33-18-22-40-50-34(17-21-39(49(33)50)51(41)55)26-42-30(4)32(6)56(52(40)42)36-20-24-48-44(28-36)38-14-10-12-16-46(38)54(48)8-2/h9-28H,7-8H2,1-6H3.
What are the key properties of 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?
3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene has a molecular weight of 722.94 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene is sourced from PubChem (CID 58161465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).