3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole

C49H37N3 — CID 145327751

IUPAC3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(C5=NC(c6ccccc6)=CC(c6ccccc6)N5)ccc3n4-c3ccccc3)c21
InChIInChI=1S/C49H37N3/c1-49(2)42-24-13-12-21-38(42)39-23-14-22-37(47(39)49)34-25-27-45-40(29-34)41-30-35(26-28-46(41)52(45)36-19-10-5-11-20-36)48-50-43(32-15-6-3-7-16-32)31-44(51-48)33-17-8-4-9-18-33/h3-31,43H,1-2H3,(H,50,51)
InChIKeyRONLLFBLKKDNMS-UHFFFAOYSA-N
MW667.86 g/mol
LogP11.89
Rot. Bonds5

About 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole

3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole (PubChem CID 145327751) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
PubChem CID145327751
Molecular FormulaC49H37N3
Molecular Weight667.86 g/mol
Exact Mass667.30
IUPAC Name3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(C5=NC(c6ccccc6)=CC(c6ccccc6)N5)ccc3n4-c3ccccc3)c21
InChIInChI=1S/C49H37N3/c1-49(2)42-24-13-12-21-38(42)39-23-14-22-37(47(39)49)34-25-27-45-40(29-34)41-30-35(26-28-46(41)52(45)36-19-10-5-11-20-36)48-50-43(32-15-6-3-7-16-32)31-44(51-48)33-17-8-4-9-18-33/h3-31,43H,1-2H3,(H,50,51)
InChIKeyRONLLFBLKKDNMS-UHFFFAOYSA-N
XLogP11.89
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
2-[3-[6-(9,9-dimethylfluoren-1-yl)-9-phenylcarbazol-3-yl]phenyl]phenanthro[9,10-b]pyridine
CID 145327805
3-(9,9-dimethylfluoren-1-yl)-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-phenylcarbazole
CID 145327492
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-[4-[6-[3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]carbazole
CID 126480816
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-8-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 66797829
12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163519733
8-(10,10-dimethyl-5-phenylindeno[1,2-b]indol-8-yl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121275073
12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 137226759
7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 137214899
7,7-dimethyl-5-phenyl-2-(4-phenylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 170395420

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole?
The IUPAC name of 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole (CID 145327751) is 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole?
The canonical SMILES for 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(C5=NC(c6ccccc6)=CC(c6ccccc6)N5)ccc3n4-c3ccccc3)c21.
What is the InChIKey of 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole?
The InChIKey is RONLLFBLKKDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3/c1-49(2)42-24-13-12-21-38(42)39-23-14-22-37(47(39)49)34-25-27-45-40(29-34)41-30-35(26-28-46(41)52(45)36-19-10-5-11-20-36)48-50-43(32-15-6-3-7-16-32)31-44(51-48)33-17-8-4-9-18-33/h3-31,43H,1-2H3,(H,50,51).
What are the key properties of 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole?
3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole has a molecular weight of 667.86 g/mol, XLogP of 11.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole is sourced from PubChem (CID 145327751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).