3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole

C61H40N2 — CID 118349941

IUPAC3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole
SMILESC=C1/C=C\C=C/CN(c2cc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4ccccc34)cc21
InChIInChI=1S/C61H40N2/c1-39-16-3-2-14-35-62(59-38-54-48-24-9-8-22-46(48)47-23-10-11-26-50(47)61(54)60-45-21-7-5-18-41(45)29-32-51(59)60)55-33-30-42(36-52(39)55)43-31-34-58-53(37-43)49-25-12-13-27-57(49)63(58)56-28-15-19-40-17-4-6-20-44(40)56/h2-34,36-38H,1,35H2/b14-2-,16-3-
InChIKeyZJPXLHCKAHTXIJ-UBGGIYJQSA-N
MW801.01 g/mol
LogP16.65
Rot. Bonds3

About 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole

3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole (PubChem CID 118349941) has the molecular formula C61H40N2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole.

Molecular Properties

Compound Name3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole
PubChem CID118349941
Molecular FormulaC61H40N2
Molecular Weight801.01 g/mol
Exact Mass800.32
IUPAC Name3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole
SMILESC=C1/C=C\C=C/CN(c2cc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4ccccc34)cc21
InChIInChI=1S/C61H40N2/c1-39-16-3-2-14-35-62(59-38-54-48-24-9-8-22-46(48)47-23-10-11-26-50(47)61(54)60-45-21-7-5-18-41(45)29-32-51(59)60)55-33-30-42(36-52(39)55)43-31-34-58-53(37-43)49-25-12-13-27-57(49)63(58)56-28-15-19-40-17-4-6-20-44(40)56/h2-34,36-38H,1,35H2/b14-2-,16-3-
InChIKeyZJPXLHCKAHTXIJ-UBGGIYJQSA-N
XLogP16.65
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole with MolForge

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Related Compounds

9-[3-[4-methyl-3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166750088
9-[3-methyl-4-[2-methyl-4-[(3Z,5Z)-7-methylidene-9-pyridin-4-yl-2H-1-benzazonin-1-yl]phenyl]phenyl]-3-pyridin-4-ylcarbazole
CID 122518938
3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-fluoranthen-3-ylcarbazol-3-yl)-9-naphthalen-1-ylcarbazole;3-[9-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)carbazol-3-yl]-9-phenylcarbazole
CID 160959473
3-carbazol-9-yl-10-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]-15-(3-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137680
9-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-3-[9-(12-hexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)carbazol-2-yl]carbazole;9-(12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2-[9-(12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)carbazol-3-yl]carbazole
CID 161258910
7-methyl-10-(9-naphthalen-1-ylcarbazol-3-yl)benzo[c]carbazole
CID 138662750
3-[(3Z,5Z)-1-(4-dibenzofuran-4-ylphenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 121419598
9-naphthalen-1-yl-3-(3-phenanthren-3-ylphenyl)carbazole
CID 87171339
3-[9-(4-benzo[c]phenanthren-5-ylphenyl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole;3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
CID 162053455
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylnaphthalen-1-yl)carbazole
CID 118581890
11-[1,2-bis(ethenyl)acenaphthylen-5-yl]-8-(9-naphthalen-1-ylcarbazol-3-yl)benzo[a]carbazole
CID 145210904
3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
CID 118220695

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole?
The IUPAC name of 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole (CID 118349941) is 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole.
What is the SMILES notation for 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole?
The canonical SMILES for 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole is C=C1/C=C\C=C/CN(c2cc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4ccccc34)cc21.
What is the InChIKey of 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole?
The InChIKey is ZJPXLHCKAHTXIJ-UBGGIYJQSA-N. The full InChI is InChI=1S/C61H40N2/c1-39-16-3-2-14-35-62(59-38-54-48-24-9-8-22-46(48)47-23-10-11-26-50(47)61(54)60-45-21-7-5-18-41(45)29-32-51(59)60)55-33-30-42(36-52(39)55)43-31-34-58-53(37-43)49-25-12-13-27-57(49)63(58)56-28-15-19-40-17-4-6-20-44(40)56/h2-34,36-38H,1,35H2/b14-2-,16-3-.
What are the key properties of 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole?
3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole has a molecular weight of 801.01 g/mol, XLogP of 16.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-1-(12-hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-naphthalen-1-ylcarbazole is sourced from PubChem (CID 118349941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).