3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole

C46H31F2NO — CID 168851710

IUPAC3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1
InChIInChI=1S/C46H31F2NO/c1-45(2)39-27-31(48)19-21-35(39)42-34-20-18-30(47)26-38(34)44-36(43(42)45)23-24-46(50-44,28-11-5-3-6-12-28)29-17-22-41-37(25-29)33-15-9-10-16-40(33)49(41)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyUCPHRSBMWGEUBF-UHFFFAOYSA-N
MW651.76 g/mol
LogP11.87
Rot. Bonds3

About 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole

3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole (PubChem CID 168851710) has the molecular formula C46H31F2NO and a molecular weight of 651.76 g/mol. Its IUPAC name is 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole
PubChem CID168851710
Molecular FormulaC46H31F2NO
Molecular Weight651.76 g/mol
Exact Mass651.24
IUPAC Name3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1
InChIInChI=1S/C46H31F2NO/c1-45(2)39-27-31(48)19-21-35(39)42-34-20-18-30(47)26-38(34)44-36(43(42)45)23-24-46(50-44,28-11-5-3-6-12-28)29-17-22-41-37(25-29)33-15-9-10-16-40(33)49(41)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyUCPHRSBMWGEUBF-UHFFFAOYSA-N
XLogP11.87
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
CID 162672420
8-Tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
CID 162655126
8-Tert-butyl-3,3,5-trimethyl-11-[(4-methylphenyl)methyl]pyrano[3,2-a]carbazole
CID 162661588
8-Tert-butyl-3,3,5-trimethyl-11-[(2-methylphenyl)methyl]pyrano[3,2-a]carbazole
CID 162664141
8-Tert-butyl-3,3,5-trimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole
CID 162671541
11-Benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole
CID 162672732
8-Tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
CID 162675905
9-(4-Tert-butylphenyl)-3,6-bis[9-(4-methoxyphenyl)fluoren-9-yl]carbazole
CID 53401213
9-[4-(6-methoxynaphthalen-2-yl)-phenyl]-9H-carbazole
CID 58460616
9-Spiro[fluorene-9,9'-xanthene]-2'-ylcarbazole
CID 139052249
{[6-(3-Pentyl-1-[2-(trifluoromethyl)benzyl]-1H-indol-2-yl)-2-naphthyl]oxy}acetonitrile
CID 11364499
4-[3-(4-Carbazol-9-ylphenyl)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methoxybenzo[f]chromen-6-yl]morpholine
CID 15509213

Frequently Asked Questions

What is the IUPAC name of 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole?
The IUPAC name of 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole (CID 168851710) is 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole?
The canonical SMILES for 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole is CC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1.
What is the InChIKey of 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole?
The InChIKey is UCPHRSBMWGEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F2NO/c1-45(2)39-27-31(48)19-21-35(39)42-34-20-18-30(47)26-38(34)44-36(43(42)45)23-24-46(50-44,28-11-5-3-6-12-28)29-17-22-41-37(25-29)33-15-9-10-16-40(33)49(41)32-13-7-4-8-14-32/h3-27H,1-2H3.
What are the key properties of 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole?
3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole has a molecular weight of 651.76 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole is sourced from PubChem (CID 168851710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).