10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole

C32H22BrN3 — CID 149193962

IUPAC10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole
SMILESBrC1=CC2c3c(ccc4ccccc34)N(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)C2C=C1
InChIInChI=1S/C32H22BrN3/c33-24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)36(28)30-20-27(22-10-3-1-4-11-22)34-32(35-30)23-12-5-2-6-13-23/h1-20,26,28H
InChIKeyXDJNWAPDPMGBCX-UHFFFAOYSA-N
MW528.45 g/mol
LogP8.42
Rot. Bonds3

About 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole

10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole (PubChem CID 149193962) has the molecular formula C32H22BrN3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole.

Molecular Properties

Compound Name10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole
PubChem CID149193962
Molecular FormulaC32H22BrN3
Molecular Weight528.45 g/mol
Exact Mass527.10
IUPAC Name10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole
SMILESBrC1=CC2c3c(ccc4ccccc34)N(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)C2C=C1
InChIInChI=1S/C32H22BrN3/c33-24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)36(28)30-20-27(22-10-3-1-4-11-22)34-32(35-30)23-12-5-2-6-13-23/h1-20,26,28H
InChIKeyXDJNWAPDPMGBCX-UHFFFAOYSA-N
XLogP8.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 145105436
7-(2,6-diphenylpyrimidin-4-yl)-10-(9-phenyl-9-pyridin-2-yl-4a,9a-dihydrofluoren-3-yl)benzo[c]carbazole
CID 135173123
7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole
CID 131979584
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 145156407
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole
CID 130350785
24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432185
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
12-[4-(4,6-diphenylpyrimidin-2-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 118449649
7-(2,6-diphenylpyrimidin-4-yl)-3-naphthalen-1-ylbenzo[c]carbazole;7-(2,6-diphenylpyrimidin-4-yl)-2-(6-phenylnaphthalen-2-yl)benzo[c]carbazole
CID 159963707
6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
CID 118331121
22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597908

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole?
The IUPAC name of 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole (CID 149193962) is 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole.
What is the SMILES notation for 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole?
The canonical SMILES for 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole is BrC1=CC2c3c(ccc4ccccc34)N(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)C2C=C1.
What is the InChIKey of 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole?
The InChIKey is XDJNWAPDPMGBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3/c33-24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)36(28)30-20-27(22-10-3-1-4-11-22)34-32(35-30)23-12-5-2-6-13-23/h1-20,26,28H.
What are the key properties of 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole?
10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole has a molecular weight of 528.45 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7-(2,6-diphenylpyrimidin-4-yl)-7a,11a-dihydrobenzo[c]carbazole is sourced from PubChem (CID 149193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).