5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole

C54H39FN2O — CID 135191675

IUPAC5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESCc1ccccc1-c1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)[C@@]4(F)C=CC=C[C@@]4(C)N5c4ccc5ccccc5c4)cc4c(c32)OC2C=CC=CC42)cc1
InChIInChI=1S/C54H39FN2O/c1-34-13-3-6-16-41(34)36-22-25-39(26-23-36)56-47-19-9-7-18-43(47)50-44(33-45-42-17-8-10-20-49(42)58-52(45)51(50)56)38-24-28-48-46(32-38)54(55)30-12-11-29-53(54,2)57(48)40-27-21-35-14-4-5-15-37(35)31-40/h3-33,42,49H,1-2H3/t42?,49?,53-,54+/m1/s1
InChIKeyFYQWSJBWQUUGBJ-QFFAJYJZSA-N
MW750.92 g/mol
LogP13.75
Rot. Bonds4

About 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole

5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole (PubChem CID 135191675) has the molecular formula C54H39FN2O and a molecular weight of 750.92 g/mol. Its IUPAC name is 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole
PubChem CID135191675
Molecular FormulaC54H39FN2O
Molecular Weight750.92 g/mol
Exact Mass750.30
IUPAC Name5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESCc1ccccc1-c1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)[C@@]4(F)C=CC=C[C@@]4(C)N5c4ccc5ccccc5c4)cc4c(c32)OC2C=CC=CC42)cc1
InChIInChI=1S/C54H39FN2O/c1-34-13-3-6-16-41(34)36-22-25-39(26-23-36)56-47-19-9-7-18-43(47)50-44(33-45-42-17-8-10-20-49(42)58-52(45)51(50)56)38-24-28-48-46(32-38)54(55)30-12-11-29-53(54,2)57(48)40-27-21-35-14-4-5-15-37(35)31-40/h3-33,42,49H,1-2H3/t42?,49?,53-,54+/m1/s1
InChIKeyFYQWSJBWQUUGBJ-QFFAJYJZSA-N
XLogP13.75
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole (CID 135191675) is 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole is Cc1ccccc1-c1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)[C@@]4(F)C=CC=C[C@@]4(C)N5c4ccc5ccccc5c4)cc4c(c32)OC2C=CC=CC42)cc1.
What is the InChIKey of 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole?
The InChIKey is FYQWSJBWQUUGBJ-QFFAJYJZSA-N. The full InChI is InChI=1S/C54H39FN2O/c1-34-13-3-6-16-41(34)36-22-25-39(26-23-36)56-47-19-9-7-18-43(47)50-44(33-45-42-17-8-10-20-49(42)58-52(45)51(50)56)38-24-28-48-46(32-38)54(55)30-12-11-29-53(54,2)57(48)40-27-21-35-14-4-5-15-37(35)31-40/h3-33,42,49H,1-2H3/t42?,49?,53-,54+/m1/s1.
What are the key properties of 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole?
5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole has a molecular weight of 750.92 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 135191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).