11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole

C51H37N3 — CID 170411403

IUPAC11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole
SMILESCC1(C)c2cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)ccc2-c2c(-n3c4ccccc4c4ccc5ccccc5c43)cc3ccccc3c21
InChIInChI=1S/C51H37N3/c1-51(2)42-29-36(50-52-43(33-16-5-3-6-17-33)31-44(53-50)34-18-7-4-8-19-34)26-28-41(42)47-46(30-35-20-10-11-21-37(35)48(47)51)54-45-24-14-13-23-39(45)40-27-25-32-15-9-12-22-38(32)49(40)54/h3-31,50,52H,1-2H3
InChIKeyPBAMUCBLNQSXIC-UHFFFAOYSA-N
MW691.88 g/mol
LogP12.53
Rot. Bonds4

About 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole

11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole (PubChem CID 170411403) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole.

Molecular Properties

Compound Name11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole
PubChem CID170411403
Molecular FormulaC51H37N3
Molecular Weight691.88 g/mol
Exact Mass691.30
IUPAC Name11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole
SMILESCC1(C)c2cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)ccc2-c2c(-n3c4ccccc4c4ccc5ccccc5c43)cc3ccccc3c21
InChIInChI=1S/C51H37N3/c1-51(2)42-29-36(50-52-43(33-16-5-3-6-17-33)31-44(53-50)34-18-7-4-8-19-34)26-28-41(42)47-46(30-35-20-10-11-21-37(35)48(47)51)54-45-24-14-13-23-39(45)40-27-25-32-15-9-12-22-38(32)49(40)54/h3-31,50,52H,1-2H3
InChIKeyPBAMUCBLNQSXIC-UHFFFAOYSA-N
XLogP12.53
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 170411146
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
CID 166961182
12-[5-(2-naphthalen-2-yl-4-phenyl-1,2-dihydropyrimidin-6-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156331
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241
9-phenyl-2-[4-[4-[2-phenyl-4-(1-phenylnaphthalen-2-yl)-1,2-dihydropyrimidin-6-yl]naphthalen-1-yl]phenyl]carbazole
CID 167257395
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
12-phenyl-16-[3-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphthalen-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 137246423
2'-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 146519592
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754

Frequently Asked Questions

What is the IUPAC name of 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole?
The IUPAC name of 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole (CID 170411403) is 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole.
What is the SMILES notation for 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole?
The canonical SMILES for 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole is CC1(C)c2cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)ccc2-c2c(-n3c4ccccc4c4ccc5ccccc5c43)cc3ccccc3c21.
What is the InChIKey of 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole?
The InChIKey is PBAMUCBLNQSXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-51(2)42-29-36(50-52-43(33-16-5-3-6-17-33)31-44(53-50)34-18-7-4-8-19-34)26-28-41(42)47-46(30-35-20-10-11-21-37(35)48(47)51)54-45-24-14-13-23-39(45)40-27-25-32-15-9-12-22-38(32)49(40)54/h3-31,50,52H,1-2H3.
What are the key properties of 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole?
11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole has a molecular weight of 691.88 g/mol, XLogP of 12.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-11,11-dimethylbenzo[a]fluoren-6-yl]benzo[a]carbazole is sourced from PubChem (CID 170411403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).