3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine

C55H40N2O — CID 121343556

IUPAC3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1C(c2ccccc2)=C(Nc2ccc(-c3ccccc3)cc2)C=CC1c1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C55H40N2O/c1-36-45(32-33-50(53(36)41-17-9-4-10-18-41)56-43-26-21-39(22-27-43)37-13-5-2-6-14-37)42-25-34-51-49(35-42)47-30-31-48-46-19-11-12-20-52(46)58-55(48)54(47)57(51)44-28-23-40(24-29-44)38-15-7-3-8-16-38/h2-36,45,56H,1H3
InChIKeyWRWDCGGCYMHFBG-UHFFFAOYSA-N
MW744.94 g/mol
LogP14.83
Rot. Bonds7

About 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine

3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 121343556) has the molecular formula C55H40N2O and a molecular weight of 744.94 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine
PubChem CID121343556
Molecular FormulaC55H40N2O
Molecular Weight744.94 g/mol
Exact Mass744.31
IUPAC Name3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1C(c2ccccc2)=C(Nc2ccc(-c3ccccc3)cc2)C=CC1c1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C55H40N2O/c1-36-45(32-33-50(53(36)41-17-9-4-10-18-41)56-43-26-21-39(22-27-43)37-13-5-2-6-14-37)42-25-34-51-49(35-42)47-30-31-48-46-19-11-12-20-52(46)58-55(48)54(47)57(51)44-28-23-40(24-29-44)38-15-7-3-8-16-38/h2-36,45,56H,1H3
InChIKeyWRWDCGGCYMHFBG-UHFFFAOYSA-N
XLogP14.83
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 514.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

15-(4-phenylphenyl)-12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 174350700
12-phenyl-3-(10-phenylanthracen-9-yl)-[1]benzofuro[2,3-a]carbazole
CID 166832183
12-(4-dibenzofuran-4-ylphenyl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 90191500
12-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166509852
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 171575602
3-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-12-phenyl-[1]benzofuro[2,3-a]carbazole;12-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 160760258
7-[4-[4-[2-[4-[3-[9-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-7-phenylcarbazol-2-yl]phenyl]phenyl]-7-phenylcarbazol-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 167192720
3-(5,7-diphenylindolo[2,3-b]carbazol-3-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223766
3-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223675
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine (CID 121343556) is 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine is CC1C(c2ccccc2)=C(Nc2ccc(-c3ccccc3)cc2)C=CC1c1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is WRWDCGGCYMHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2O/c1-36-45(32-33-50(53(36)41-17-9-4-10-18-41)56-43-26-21-39(22-27-43)37-13-5-2-6-14-37)42-25-34-51-49(35-42)47-30-31-48-46-19-11-12-20-52(46)58-55(48)54(47)57(51)44-28-23-40(24-29-44)38-15-7-3-8-16-38/h2-36,45,56H,1H3.
What are the key properties of 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine?
3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 744.94 g/mol, XLogP of 14.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-(4-phenylphenyl)-4-[12-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-3-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 121343556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).