4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile

C67H55N5 — CID 177101695

IUPAC4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1c(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c(C#N)c2c(c1-n1c3c(C)cc(C)cc3c3cc(C)cc(C)c31)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C67H55N5/c1-33-20-39(7)57-48(26-33)49-27-34(2)21-40(8)58(49)70(57)65-54(32-68)64-56(47-18-15-17-46-45-16-13-14-19-55(45)69(64)63(46)47)66(71-59-41(9)22-35(3)28-50(59)51-29-36(4)23-42(10)60(51)71)67(65)72-61-43(11)24-37(5)30-52(61)53-31-38(6)25-44(12)62(53)72/h13-31H,1-12H3
InChIKeyOYJWPSZGSBGLDU-UHFFFAOYSA-N
MW930.21 g/mol
LogP17.70
Rot. Bonds3

About 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile

4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile (PubChem CID 177101695) has the molecular formula C67H55N5 and a molecular weight of 930.21 g/mol. Its IUPAC name is 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile
PubChem CID177101695
Molecular FormulaC67H55N5
Molecular Weight930.21 g/mol
Exact Mass929.45
IUPAC Name4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1c(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c(C#N)c2c(c1-n1c3c(C)cc(C)cc3c3cc(C)cc(C)c31)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C67H55N5/c1-33-20-39(7)57-48(26-33)49-27-34(2)21-40(8)58(49)70(57)65-54(32-68)64-56(47-18-15-17-46-45-16-13-14-19-55(45)69(64)63(46)47)66(71-59-41(9)22-35(3)28-50(59)51-29-36(4)23-42(10)60(51)71)67(65)72-61-43(11)24-37(5)30-52(61)53-31-38(6)25-44(12)62(53)72/h13-31H,1-12H3
InChIKeyOYJWPSZGSBGLDU-UHFFFAOYSA-N
XLogP17.70
TPSA42.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.21
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile with MolForge

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Related Compounds

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5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
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CID 152927198
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
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3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene;methane
CID 163626425
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
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5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
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5,9,11-trimethyl-12-(2-methylphenyl)indolo[3,2-c]carbazole
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2,6-bis(1,8-dimethylcarbazol-9-yl)-3,5-bis(pyrido[2,3-b]indol-9-yl)-4-[2,4,5-tris(2-methylpropyl)phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile?
The IUPAC name of 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile (CID 177101695) is 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile.
What is the SMILES notation for 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile?
The canonical SMILES for 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1c(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c(C#N)c2c(c1-n1c3c(C)cc(C)cc3c3cc(C)cc(C)c31)c1cccc3c4ccccc4n2c31.
What is the InChIKey of 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile?
The InChIKey is OYJWPSZGSBGLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55N5/c1-33-20-39(7)57-48(26-33)49-27-34(2)21-40(8)58(49)70(57)65-54(32-68)64-56(47-18-15-17-46-45-16-13-14-19-55(45)69(64)63(46)47)66(71-59-41(9)22-35(3)28-50(59)51-29-36(4)23-42(10)60(51)71)67(65)72-61-43(11)24-37(5)30-52(61)53-31-38(6)25-44(12)62(53)72/h13-31H,1-12H3.
What are the key properties of 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile?
4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile has a molecular weight of 930.21 g/mol, XLogP of 17.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-3-carbonitrile is sourced from PubChem (CID 177101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).