3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C52H40N2 — CID 118198571

IUPAC3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=C1/C=C\C=C/CC(C)(C)c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)ccc21
InChIInChI=1S/C52H40N2/c1-35-14-6-5-13-31-52(2,3)47-34-39(23-28-42(35)47)36-21-26-41(27-22-36)54-49-20-12-10-18-44(49)46-33-38(25-30-51(46)54)37-24-29-50-45(32-37)43-17-9-11-19-48(43)53(50)40-15-7-4-8-16-40/h4-30,32-34H,1,31H2,2-3H3/b13-5-,14-6-
InChIKeyHTFGQVBNIIVSHJ-GFIWHYBVSA-N
MW692.91 g/mol
LogP14.02
Rot. Bonds4

About 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118198571) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118198571
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=C1/C=C\C=C/CC(C)(C)c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)ccc21
InChIInChI=1S/C52H40N2/c1-35-14-6-5-13-31-52(2,3)47-34-39(23-28-42(35)47)36-21-26-41(27-22-36)54-49-20-12-10-18-44(49)46-33-38(25-30-51(46)54)37-24-29-50-45(32-37)43-17-9-11-19-48(43)53(50)40-15-7-4-8-16-40/h4-30,32-34H,1,31H2,2-3H3/b13-5-,14-6-
InChIKeyHTFGQVBNIIVSHJ-GFIWHYBVSA-N
XLogP14.02
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(16Z,18Z)-14,14-dimethyl-20-methylidene-10-phenyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
CID 122491668
(6Z,8Z)-N-[4-[4-(14,21-dioxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)phenyl]phenyl]-11,11-dimethyl-5-methylidene-N-(4-phenylphenyl)-10H-benzo[9]annulen-2-amine
CID 118442363
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58987327
(6Z,8Z)-3'-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-12'-(2,6-diphenyl-4-pyridinyl)-5-methylidenespiro[10H-benzo[9]annulene-11,7'-indeno[1,2-a]carbazole]
CID 118613564
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
3-[4-[9,9-diphenyl-7-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-yl]phenyl]-9-phenylcarbazole
CID 89118693
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
3-[6-[9,9-dimethyl-7-[6-(9-phenylcarbazol-3-yl)naphthalen-2-yl]fluoren-2-yl]naphthalen-2-yl]-9-phenylcarbazole
CID 59236707
9-(9,9-dimethylfluoren-2-yl)-3-[(3Z,5Z)-1-(9,9-dimethylfluoren-2-yl)-7-methylidene-2H-1-benzazonin-9-yl]carbazole
CID 130244452
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118198571) is 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is C=C1/C=C\C=C/CC(C)(C)c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)ccc21.
What is the InChIKey of 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is HTFGQVBNIIVSHJ-GFIWHYBVSA-N. The full InChI is InChI=1S/C52H40N2/c1-35-14-6-5-13-31-52(2,3)47-34-39(23-28-42(35)47)36-21-26-41(27-22-36)54-49-20-12-10-18-44(49)46-33-38(25-30-51(46)54)37-24-29-50-45(32-37)43-17-9-11-19-48(43)53(50)40-15-7-4-8-16-40/h4-30,32-34H,1,31H2,2-3H3/b13-5-,14-6-.
What are the key properties of 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 692.91 g/mol, XLogP of 14.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).