5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

C42H30N2O — CID 145272856

IUPAC5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=Cc1c(-c2ccc(N3C/C=C\C=C/C(=C)c4ccccc43)cc2)nc2c3oc4ccccc4c3c3ccccc3c2c1C=C
InChIInChI=1S/C42H30N2O/c1-4-30-31(5-2)40(28-22-24-29(25-23-28)44-26-14-6-7-15-27(3)32-16-10-12-20-36(32)44)43-41-38(30)33-17-8-9-18-34(33)39-35-19-11-13-21-37(35)45-42(39)41/h4-25H,1-3,26H2/b14-6-,15-7-
InChIKeyKVGNDSWUXWPHOP-LRSUZXNRSA-N
MW578.72 g/mol
LogP11.52
Rot. Bonds4

About 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 145272856) has the molecular formula C42H30N2O and a molecular weight of 578.72 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID145272856
Molecular FormulaC42H30N2O
Molecular Weight578.72 g/mol
Exact Mass578.24
IUPAC Name5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=Cc1c(-c2ccc(N3C/C=C\C=C/C(=C)c4ccccc43)cc2)nc2c3oc4ccccc4c3c3ccccc3c2c1C=C
InChIInChI=1S/C42H30N2O/c1-4-30-31(5-2)40(28-22-24-29(25-23-28)44-26-14-6-7-15-27(3)32-16-10-12-20-36(32)44)43-41-38(30)33-17-8-9-18-34(33)39-35-19-11-13-21-37(35)45-42(39)41/h4-25H,1-3,26H2/b14-6-,15-7-
InChIKeyKVGNDSWUXWPHOP-LRSUZXNRSA-N
XLogP11.52
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

(3Z,5Z)-1-[3,5-bis(8-phenyldibenzofuran-2-yl)phenyl]-7-methylidene-2H-1-benzazonine
CID 89493771
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
N,1-diphenylmethanimine;3-[8-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]dibenzofuran-2-yl]aniline
CID 144559824
9-[3-[4-[3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 122666790
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-[3-[4-methyl-3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166750088
4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 159694372
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
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158226928
4-[(3Z,5Z)-7-methylidene-1-phenyl-2H-1-benzazonin-9-yl]-12-(9-phenylcarbazol-3-yl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118518536
4,11-di(dibenzofuran-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27)-dodecaene
CID 134428155
3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (CID 145272856) is 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is C=Cc1c(-c2ccc(N3C/C=C\C=C/C(=C)c4ccccc43)cc2)nc2c3oc4ccccc4c3c3ccccc3c2c1C=C.
What is the InChIKey of 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is KVGNDSWUXWPHOP-LRSUZXNRSA-N. The full InChI is InChI=1S/C42H30N2O/c1-4-30-31(5-2)40(28-22-24-29(25-23-28)44-26-14-6-7-15-27(3)32-16-10-12-20-36(32)44)43-41-38(30)33-17-8-9-18-34(33)39-35-19-11-13-21-37(35)45-42(39)41/h4-25H,1-3,26H2/b14-6-,15-7-.
What are the key properties of 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 578.72 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-4-[4-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-21-oxa-3-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 145272856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).