5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole

C46H38N2O — CID 163889279

IUPAC5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)C1=Cc2c(n(-c3ccc(-c4ccc(N5c6ccccc6C6c7oc8ccccc8c7C=CC65)cc4)cc3)c3ccccc23)CC1
InChIInChI=1S/C46H38N2O/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-19,21-25,27-28,42,44H,20,26H2,1-3H3
InChIKeyQADXAHVMCZQQAR-UHFFFAOYSA-N
MW634.82 g/mol
LogP12.10
Rot. Bonds3

About 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole

5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 163889279) has the molecular formula C46H38N2O and a molecular weight of 634.82 g/mol. Its IUPAC name is 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole
PubChem CID163889279
Molecular FormulaC46H38N2O
Molecular Weight634.82 g/mol
Exact Mass634.30
IUPAC Name5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)C1=Cc2c(n(-c3ccc(-c4ccc(N5c6ccccc6C6c7oc8ccccc8c7C=CC65)cc4)cc3)c3ccccc23)CC1
InChIInChI=1S/C46H38N2O/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-19,21-25,27-28,42,44H,20,26H2,1-3H3
InChIKeyQADXAHVMCZQQAR-UHFFFAOYSA-N
XLogP12.10
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[9-(3-methyl-3,4-dihydrodibenzofuran-4-yl)dibenzofuran-1-yl]carbazole
CID 170284080
3,9-bis(4-methylphenyl)-1,2-dihydrocarbazole
CID 146386930
3-phenyl-9-[8-(3-phenyl-1,2-dihydrocarbazol-9-yl)dibenzofuran-4-yl]carbazole
CID 69285159
3-[9-(4-dibenzofuran-2-ylphenyl)-7-methyl-7,8-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159168669
7-[4-[4-[2-phenyl-3-(4-phenylphenyl)-2,3-dihydroindol-1-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 90215625
(24E,33Z)-22,22,30-trimethyl-23-methylidene-31-phenoxy-17,26-diphenyl-6-oxa-17,26-diazaoctacyclo[18.15.0.03,18.04,16.05,13.07,12.025,33.027,32]pentatriaconta-1,3(18),5(13),7,9,11,14,19,24,27(32),28,30,33-tridecaene
CID 142469993
N-[4-[4-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 155323237
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121591
3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 67950956
9-phenyl-3-[16-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl]carbazole
CID 144670243
3-[9-(9-phenyl-4a,9a-dihydrocarbazol-4-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 170139674
5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole
CID 138632952

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole (CID 163889279) is 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole is CC(C)(C)C1=Cc2c(n(-c3ccc(-c4ccc(N5c6ccccc6C6c7oc8ccccc8c7C=CC65)cc4)cc3)c3ccccc23)CC1.
What is the InChIKey of 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole?
The InChIKey is QADXAHVMCZQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-19,21-25,27-28,42,44H,20,26H2,1-3H3.
What are the key properties of 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole?
5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 634.82 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3-tert-butyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 163889279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).