3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene

C51H45BrN2O — CID 145133691

IUPAC3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.COc1ccc(-n2c3ccccc3c3cc(-c4cc(Br)cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)cc1
InChIInChI=1S/C43H29BrN2O.C6H10.C2H6/c1-47-35-19-17-34(18-20-35)46-41-14-8-6-12-37(41)39-27-29(16-22-43(39)46)31-23-30(24-32(44)25-31)28-15-21-42-38(26-28)36-11-5-7-13-40(36)45(42)33-9-3-2-4-10-33;1-3-5-6-4-2;1-2/h2-27H,1H3;3-6H,1-2H3;1-2H3/b;5-3-,6-4-;
InChIKeyJCIVEXBYBXXRFJ-DOUHFRIOSA-N
MW781.84 g/mol
LogP15.15
Rot. Bonds6

About 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene

3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene (PubChem CID 145133691) has the molecular formula C51H45BrN2O and a molecular weight of 781.84 g/mol. Its IUPAC name is 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound Name3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene
PubChem CID145133691
Molecular FormulaC51H45BrN2O
Molecular Weight781.84 g/mol
Exact Mass780.27
IUPAC Name3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.COc1ccc(-n2c3ccccc3c3cc(-c4cc(Br)cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)cc1
InChIInChI=1S/C43H29BrN2O.C6H10.C2H6/c1-47-35-19-17-34(18-20-35)46-41-14-8-6-12-37(41)39-27-29(16-22-43(39)46)31-23-30(24-32(44)25-31)28-15-21-42-38(26-28)36-11-5-7-13-40(36)45(42)33-9-3-2-4-10-33;1-3-5-6-4-2;1-2/h2-27H,1H3;3-6H,1-2H3;1-2H3/b;5-3-,6-4-;
InChIKeyJCIVEXBYBXXRFJ-DOUHFRIOSA-N
XLogP15.15
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-methoxyphenyl)-9-phenylcarbazole
CID 167351677
3-(3-bromo-5-phenylphenyl)-9-phenylcarbazole
CID 90030350
3-[3-bromo-5-(9-phenylcarbazol-3-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 122472211
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
3-bromo-9-(4-bromophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 90347872
3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazole;3-[9-(4-carbazol-9-ylphenyl)-6-methoxycarbazol-3-yl]-6-methoxy-9-phenylcarbazole;[9-(4-carbazol-9-ylphenyl)-6-(9-phenyl-6-trimethylsilylcarbazol-3-yl)carbazol-3-yl]-trimethylsilane
CID 157135104
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-bromo-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 141339082
2-[3-(3-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole
CID 118289181

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene (CID 145133691) is 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.CC.COc1ccc(-n2c3ccccc3c3cc(-c4cc(Br)cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)cc1.
What is the InChIKey of 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is JCIVEXBYBXXRFJ-DOUHFRIOSA-N. The full InChI is InChI=1S/C43H29BrN2O.C6H10.C2H6/c1-47-35-19-17-34(18-20-35)46-41-14-8-6-12-37(41)39-27-29(16-22-43(39)46)31-23-30(24-32(44)25-31)28-15-21-42-38(26-28)36-11-5-7-13-40(36)45(42)33-9-3-2-4-10-33;1-3-5-6-4-2;1-2/h2-27H,1H3;3-6H,1-2H3;1-2H3/b;5-3-,6-4-;.
What are the key properties of 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene?
3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 781.84 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-[9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;ethane;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 145133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).