12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile

C61H43BN2 — CID 163566513

IUPAC12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile
SMILESCc1cccc(C)c1N1c2cc3c(C4=CCCC=C4)c4ccccc4c(C4C=CC=CC4)c3cc2B2c3c(cc(C#N)cc31)-c1ccc(-c3ccc4ccccc4c3)c3cccc2c13
InChIInChI=1S/C61H43BN2/c1-37-15-13-16-38(2)61(37)64-55-35-51-50(57(41-18-5-3-6-19-41)47-23-11-12-24-48(47)58(51)42-20-7-4-8-21-42)34-54(55)62-53-26-14-25-46-45(44-28-27-40-17-9-10-22-43(40)33-44)29-30-49(59(46)53)52-31-39(36-63)32-56(64)60(52)62/h3,5-7,9-18,20-35,41H,4,8,19H2,1-2H3
InChIKeyFVQYVRSDOBXMLE-UHFFFAOYSA-N
MW814.84 g/mol
LogP14.07
Rot. Bonds4

About 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile

12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile (PubChem CID 163566513) has the molecular formula C61H43BN2 and a molecular weight of 814.84 g/mol. Its IUPAC name is 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile.

Molecular Properties

Compound Name12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile
PubChem CID163566513
Molecular FormulaC61H43BN2
Molecular Weight814.84 g/mol
Exact Mass814.35
IUPAC Name12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile
SMILESCc1cccc(C)c1N1c2cc3c(C4=CCCC=C4)c4ccccc4c(C4C=CC=CC4)c3cc2B2c3c(cc(C#N)cc31)-c1ccc(-c3ccc4ccccc4c3)c3cccc2c13
InChIInChI=1S/C61H43BN2/c1-37-15-13-16-38(2)61(37)64-55-35-51-50(57(41-18-5-3-6-19-41)47-23-11-12-24-48(47)58(51)42-20-7-4-8-21-42)34-54(55)62-53-26-14-25-46-45(44-28-27-40-17-9-10-22-43(40)33-44)29-30-49(59(46)53)52-31-39(36-63)32-56(64)60(52)62/h3,5-7,9-18,20-35,41H,4,8,19H2,1-2H3
InChIKeyFVQYVRSDOBXMLE-UHFFFAOYSA-N
XLogP14.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile with MolForge

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Related Compounds

5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile
CID 163500341
5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
CID 163432989
4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
CID 163711239
1-cyclohexa-2,4-dien-1-yl-6-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170004457
16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile
CID 163644461
3-[8,14-diphenyl-5-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-(10-naphthalen-2-ylanthracen-9-yl)-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,8,14-tetraphenyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 157475803
3-cyclohexa-1,5-dien-1-yl-5-(6-cyclohexa-2,4-dien-1-yl-9-phenylcarbazol-4-yl)-9-phenylcarbazole
CID 170002276
2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole
CID 139514376
7-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-2-methyl-1-(2-methylphenyl)naphthalene
CID 145064111
16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123283648
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
2-cyclohexa-1,5-dien-1-ylnaphthalene;ethane
CID 144938588

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile?
The IUPAC name of 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile (CID 163566513) is 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile.
What is the SMILES notation for 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile?
The canonical SMILES for 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile is Cc1cccc(C)c1N1c2cc3c(C4=CCCC=C4)c4ccccc4c(C4C=CC=CC4)c3cc2B2c3c(cc(C#N)cc31)-c1ccc(-c3ccc4ccccc4c3)c3cccc2c13.
What is the InChIKey of 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile?
The InChIKey is FVQYVRSDOBXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43BN2/c1-37-15-13-16-38(2)61(37)64-55-35-51-50(57(41-18-5-3-6-19-41)47-23-11-12-24-48(47)58(51)42-20-7-4-8-21-42)34-54(55)62-53-26-14-25-46-45(44-28-27-40-17-9-10-22-43(40)33-44)29-30-49(59(46)53)52-31-39(36-63)32-56(64)60(52)62/h3,5-7,9-18,20-35,41H,4,8,19H2,1-2H3.
What are the key properties of 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile?
12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile has a molecular weight of 814.84 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile is sourced from PubChem (CID 163566513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).