5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole

C51H38N2O — CID 145140874

IUPAC5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C1C2=C(/C=C\N(c3ccccc3)c3cc(-c4ccc5c(c4)c4c6oc7ccccc7c6ccc4n5C4C=CC=CC4)ccc31)C(C)(C)c1ccccc12
InChIInChI=1S/C51H38N2O/c1-32-37-24-22-34(31-46(37)52(35-14-6-4-7-15-35)29-28-43-48(32)40-19-10-12-20-42(40)51(43,2)3)33-23-26-44-41(30-33)49-45(53(44)36-16-8-5-9-17-36)27-25-39-38-18-11-13-21-47(38)54-50(39)49/h4-16,18-31,36H,1,17H2,2-3H3/b29-28-
InChIKeyPADLBKQEKPLEON-ZIADKAODSA-N
MW694.88 g/mol
LogP13.84
Rot. Bonds3

About 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole

5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 145140874) has the molecular formula C51H38N2O and a molecular weight of 694.88 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID145140874
Molecular FormulaC51H38N2O
Molecular Weight694.88 g/mol
Exact Mass694.30
IUPAC Name5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C1C2=C(/C=C\N(c3ccccc3)c3cc(-c4ccc5c(c4)c4c6oc7ccccc7c6ccc4n5C4C=CC=CC4)ccc31)C(C)(C)c1ccccc12
InChIInChI=1S/C51H38N2O/c1-32-37-24-22-34(31-46(37)52(35-14-6-4-7-15-35)29-28-43-48(32)40-19-10-12-20-42(40)51(43,2)3)33-23-26-44-41(30-33)49-45(53(44)36-16-8-5-9-17-36)27-25-39-38-18-11-13-21-47(38)54-50(39)49/h4-16,18-31,36H,1,17H2,2-3H3/b29-28-
InChIKeyPADLBKQEKPLEON-ZIADKAODSA-N
XLogP13.84
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole with MolForge

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Related Compounds

2-(12,12-dimethyl-5-phenylindeno[1,2-c]carbazol-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223381
11'-cyclohexa-2,4-dien-1-yl-8'-dibenzofuran-4-ylspiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 134189175
7-cyclohexa-2,4-dien-1-yl-10-[8-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 145141021
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
5-dibenzofuran-4-yl-2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-c]carbazole
CID 90191437
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
3-[4-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 163417875
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66837991
3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 118099158
5-(9,9-dimethylfluoren-2-yl)-9-phenyl-[1]benzofuro[3,2-c]carbazole
CID 129290125
15-(9,9-dimethylfluoren-2-yl)-19-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 118545892
N-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 118405677

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole (CID 145140874) is 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole is C=C1C2=C(/C=C\N(c3ccccc3)c3cc(-c4ccc5c(c4)c4c6oc7ccccc7c6ccc4n5C4C=CC=CC4)ccc31)C(C)(C)c1ccccc12.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is PADLBKQEKPLEON-ZIADKAODSA-N. The full InChI is InChI=1S/C51H38N2O/c1-32-37-24-22-34(31-46(37)52(35-14-6-4-7-15-35)29-28-43-48(32)40-19-10-12-20-42(40)51(43,2)3)33-23-26-44-41(30-33)49-45(53(44)36-16-8-5-9-17-36)27-25-39-38-18-11-13-21-47(38)54-50(39)49/h4-16,18-31,36H,1,17H2,2-3H3/b29-28-.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole?
5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 694.88 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-2-[(10Z)-13,13-dimethyl-2-methylidene-9-phenyl-9-azatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),3(8),4,6,10,14,16,18-octaen-6-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 145140874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).