3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole

C42H29F2N3 — CID 67950956

IUPAC3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole
SMILESFC1=Cc2c(n(-c3ccc4c(c3)C3C=C(n5c6ccccc6c6cc(F)ccc65)C=CC3N4c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C42H29F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h1-14,16-18,20-25,35,41H,15,19H2
InChIKeyKBKDQFQYPDSSLX-UHFFFAOYSA-N
MW613.71 g/mol
LogP10.85
Rot. Bonds3

About 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole

3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole (PubChem CID 67950956) has the molecular formula C42H29F2N3 and a molecular weight of 613.71 g/mol. Its IUPAC name is 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole.

Molecular Properties

Compound Name3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole
PubChem CID67950956
Molecular FormulaC42H29F2N3
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole
SMILESFC1=Cc2c(n(-c3ccc4c(c3)C3C=C(n5c6ccccc6c6cc(F)ccc65)C=CC3N4c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C42H29F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h1-14,16-18,20-25,35,41H,15,19H2
InChIKeyKBKDQFQYPDSSLX-UHFFFAOYSA-N
XLogP10.85
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(2-phenylcarbazol-9-yl)-4a,9a-dihydrocarbazol-3-yl]-2-phenylcarbazole
CID 123923868
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
12-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 123460055
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
14-[6-[6-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazol-3-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 89285749
9-(4-fluorophenyl)-3-[3-[5-[9-(4-fluorophenyl)-4b,8a-dihydrocarbazol-3-yl]-3-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]carbazole
CID 89018420
9-[9-(8-bromodibenzofuran-2-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 70812572
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
5-(4a,9b-dihydrodibenzofuran-2-yl)-2-carbazol-9-yl-7,10-diphenylindolo[2,3-b]carbazole
CID 71234625
1-methyl-2-(2-methylphenyl)-9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 135191733

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole?
The IUPAC name of 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole (CID 67950956) is 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole.
What is the SMILES notation for 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole?
The canonical SMILES for 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole is FC1=Cc2c(n(-c3ccc4c(c3)C3C=C(n5c6ccccc6c6cc(F)ccc65)C=CC3N4c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole?
The InChIKey is KBKDQFQYPDSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h1-14,16-18,20-25,35,41H,15,19H2.
What are the key properties of 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole?
3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole has a molecular weight of 613.71 g/mol, XLogP of 10.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-[6-(3-fluoro-1,2-dihydrocarbazol-9-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 67950956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).