5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole

C63H49N3 — CID 91027593

IUPAC5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole
SMILESC=C/C=C\C=C\c1ccc(C2=CC/C=C(c3ccc(-c4ccccc4)cc3)\N=C(\n3c4cc5c(cc4c4c(-c6ccccc6)cc(-c6ccccc6)cc43)-c3ccccc3C5(C)C)N2)cc1
InChIInChI=1S/C63H49N3/c1-4-5-6-10-20-43-31-33-48(34-32-43)57-29-19-30-58(49-37-35-46(36-38-49)44-21-11-7-12-22-44)65-62(64-57)66-59-42-56-53(51-27-17-18-28-55(51)63(56,2)3)41-54(59)61-52(47-25-15-9-16-26-47)39-50(40-60(61)66)45-23-13-8-14-24-45/h4-18,20-42H,1,19H2,2-3H3,(H,64,65)/b6-5-,20-10+,57-29?,58-30-
InChIKeyPYEITTZFJISIOB-YHNZDBRYSA-N
MW848.11 g/mol
LogP16.14
Rot. Bonds8

About 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole

5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole (PubChem CID 91027593) has the molecular formula C63H49N3 and a molecular weight of 848.11 g/mol. Its IUPAC name is 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole
PubChem CID91027593
Molecular FormulaC63H49N3
Molecular Weight848.11 g/mol
Exact Mass847.39
IUPAC Name5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole
SMILESC=C/C=C\C=C\c1ccc(C2=CC/C=C(c3ccc(-c4ccccc4)cc3)\N=C(\n3c4cc5c(cc4c4c(-c6ccccc6)cc(-c6ccccc6)cc43)-c3ccccc3C5(C)C)N2)cc1
InChIInChI=1S/C63H49N3/c1-4-5-6-10-20-43-31-33-48(34-32-43)57-29-19-30-58(49-37-35-46(36-38-49)44-21-11-7-12-22-44)65-62(64-57)66-59-42-56-53(51-27-17-18-28-55(51)63(56,2)3)41-54(59)61-52(47-25-15-9-16-26-47)39-50(40-60(61)66)45-23-13-8-14-24-45/h4-18,20-42H,1,19H2,2-3H3,(H,64,65)/b6-5-,20-10+,57-29?,58-30-
InChIKeyPYEITTZFJISIOB-YHNZDBRYSA-N
XLogP16.14
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.11
LogP ≤ 516.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole with MolForge

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Related Compounds

16,16-dimethyl-N,12-diphenyl-N-[4-(4-phenylphenyl)phenyl]-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-9-amine;prop-1-ene
CID 142509983
7,7-dimethyl-N,5-diphenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385651
9-(9,9-dimethylfluoren-2-yl)-4-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155087439
7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
7,7-dimethyl-5-phenyl-2-(6,8,9-triphenyl-1,9a-dihydrocarbazol-3-yl)indeno[2,1-b]carbazole
CID 123953451
7,7-dimethyl-5-phenyl-2-(4-phenylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 170395420
8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
CID 142406124
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
N-(9,9-dimethylfluoren-2-yl)-16,16-dimethyl-12-phenyl-N-(4-phenylphenyl)-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-9-amine
CID 137385903
2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole
CID 89492500
7,7-dimethyl-N-(3-phenylphenyl)-N,5-bis(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385657

Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole?
The IUPAC name of 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole (CID 91027593) is 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole is C=C/C=C\C=C\c1ccc(C2=CC/C=C(c3ccc(-c4ccccc4)cc3)\N=C(\n3c4cc5c(cc4c4c(-c6ccccc6)cc(-c6ccccc6)cc43)-c3ccccc3C5(C)C)N2)cc1.
What is the InChIKey of 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole?
The InChIKey is PYEITTZFJISIOB-YHNZDBRYSA-N. The full InChI is InChI=1S/C63H49N3/c1-4-5-6-10-20-43-31-33-48(34-32-43)57-29-19-30-58(49-37-35-46(36-38-49)44-21-11-7-12-22-44)65-62(64-57)66-59-42-56-53(51-27-17-18-28-55(51)63(56,2)3)41-54(59)61-52(47-25-15-9-16-26-47)39-50(40-60(61)66)45-23-13-8-14-24-45/h4-18,20-42H,1,19H2,2-3H3,(H,64,65)/b6-5-,20-10+,57-29?,58-30-.
What are the key properties of 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole?
5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole has a molecular weight of 848.11 g/mol, XLogP of 16.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole is sourced from PubChem (CID 91027593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).