ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole

C54H46N2 — CID 145264887

IUPACethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole
SMILESC=C1/C=C(c2ccc3c(c2)c2c(n3-c3ccccc3)CC(c3ccc(-c4cccc5ccccc45)cc3)C=C2)\C=C/N(c2ccccc2)C2=C1CCC=C2.CC
InChIInChI=1S/C52H40N2.C2H6/c1-36-33-42(31-32-53(43-15-4-2-5-16-43)50-22-11-10-19-45(36)50)40-28-30-51-49(34-40)48-29-27-41(35-52(48)54(51)44-17-6-3-7-18-44)37-23-25-39(26-24-37)47-21-12-14-38-13-8-9-20-46(38)47;1-2/h2-9,11-18,20-34,41H,1,10,19,35H2;1-2H3/b32-31-,42-33+;
InChIKeyPJWQLHLQVDEHSZ-PGEULWQFSA-N
MW722.98 g/mol
LogP14.41
Rot. Bonds5

About ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole

ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole (PubChem CID 145264887) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole.

Molecular Properties

Compound Nameethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole
PubChem CID145264887
Molecular FormulaC54H46N2
Molecular Weight722.98 g/mol
Exact Mass722.37
IUPAC Nameethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole
SMILESC=C1/C=C(c2ccc3c(c2)c2c(n3-c3ccccc3)CC(c3ccc(-c4cccc5ccccc45)cc3)C=C2)\C=C/N(c2ccccc2)C2=C1CCC=C2.CC
InChIInChI=1S/C52H40N2.C2H6/c1-36-33-42(31-32-53(43-15-4-2-5-16-43)50-22-11-10-19-45(36)50)40-28-30-51-49(34-40)48-29-27-41(35-52(48)54(51)44-17-6-3-7-18-44)37-23-25-39(26-24-37)47-21-12-14-38-13-8-9-20-46(38)47;1-2/h2-9,11-18,20-34,41H,1,10,19,35H2;1-2H3/b32-31-,42-33+;
InChIKeyPJWQLHLQVDEHSZ-PGEULWQFSA-N
XLogP14.41
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole with MolForge

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Related Compounds

14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
CID 174290081
2-[(2R)-9-phenyl-1,2-dihydrocarbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 118189717
3-[(2Z,4E)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-4-yl]-9-phenylcarbazole
CID 129022065
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenyl-7,8-dihydrocarbazol-4-yl)phenyl]naphthalen-1-amine
CID 167195728
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
3-[9-[4-[2-(1,2-dihydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166701788
6-[10-[6-(9-phenyl-7,8-dihydrocarbazol-3-yl)-1,2-dihydrocarbazol-9-yl]benzo[c]carbazol-7-yl]benzene-1,2,3,4,5-pentol
CID 144568695
3-(9-phenyl-7,8-dihydrocarbazol-3-yl)-9-triphenylen-2-yl-1,9a-dihydrocarbazole
CID 142505029
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole?
The IUPAC name of ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole (CID 145264887) is ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole.
What is the SMILES notation for ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole?
The canonical SMILES for ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole is C=C1/C=C(c2ccc3c(c2)c2c(n3-c3ccccc3)CC(c3ccc(-c4cccc5ccccc45)cc3)C=C2)\C=C/N(c2ccccc2)C2=C1CCC=C2.CC.
What is the InChIKey of ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole?
The InChIKey is PJWQLHLQVDEHSZ-PGEULWQFSA-N. The full InChI is InChI=1S/C52H40N2.C2H6/c1-36-33-42(31-32-53(43-15-4-2-5-16-43)50-22-11-10-19-45(36)50)40-28-30-51-49(34-40)48-29-27-41(35-52(48)54(51)44-17-6-3-7-18-44)37-23-25-39(26-24-37)47-21-12-14-38-13-8-9-20-46(38)47;1-2/h2-9,11-18,20-34,41H,1,10,19,35H2;1-2H3/b32-31-,42-33+;.
What are the key properties of ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole?
ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole has a molecular weight of 722.98 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole is sourced from PubChem (CID 145264887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).