2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline

C49H34Br2N4 — CID 158631648

IUPAC2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline
SMILESBrc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.CC1(C)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc21
InChIInChI=1S/C29H21BrN2.C20H13BrN2/c1-29(2)24-16-19(12-14-21(24)22-15-13-20(30)17-25(22)29)28-31-26-11-7-6-10-23(26)27(32-28)18-8-4-3-5-9-18;21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h3-17H,1-2H3;1-13H
InChIKeyHZGQSMDMJUCQCR-UHFFFAOYSA-N
MW838.65 g/mol
LogP13.76
Rot. Bonds4

About 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline

2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline (PubChem CID 158631648) has the molecular formula C49H34Br2N4 and a molecular weight of 838.65 g/mol. Its IUPAC name is 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline.

Molecular Properties

Compound Name2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline
PubChem CID158631648
Molecular FormulaC49H34Br2N4
Molecular Weight838.65 g/mol
Exact Mass836.12
IUPAC Name2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline
SMILESBrc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.CC1(C)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc21
InChIInChI=1S/C29H21BrN2.C20H13BrN2/c1-29(2)24-16-19(12-14-21(24)22-15-13-20(30)17-25(22)29)28-31-26-11-7-6-10-23(26)27(32-28)18-8-4-3-5-9-18;21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h3-17H,1-2H3;1-13H
InChIKeyHZGQSMDMJUCQCR-UHFFFAOYSA-N
XLogP13.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.65
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-bromo-9,9-dimethylfluoren-2-yl)-2-phenylquinazoline
CID 129208486
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
CID 118472845
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
4-[9,9-dimethyl-7-(1,3,5-triazin-2-yl)fluoren-2-yl]-2-(4-phenylphenyl)quinazoline
CID 163917077
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline
CID 138574402
2-bromo-6,6,12,12-tetramethyl-8-(2-phenylphenyl)indeno[1,2-b]fluorene
CID 86722507
4-(11H-benzo[b]fluoren-2-yl)-2-(9,9-dimethylfluoren-2-yl)quinazoline
CID 154589148
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylquinazoline
CID 166908596
4-[4-(11H-benzo[a]fluoren-2-yl)phenyl]-2-(9,9-dimethylfluoren-2-yl)quinazoline
CID 155326669
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline;2-(3,5-diphenylphenyl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline;2-(4-naphthalen-2-ylphenyl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline
CID 157220046

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline?
The IUPAC name of 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline (CID 158631648) is 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline.
What is the SMILES notation for 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline?
The canonical SMILES for 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline is Brc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.CC1(C)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc21.
What is the InChIKey of 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline?
The InChIKey is HZGQSMDMJUCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2.C20H13BrN2/c1-29(2)24-16-19(12-14-21(24)22-15-13-20(30)17-25(22)29)28-31-26-11-7-6-10-23(26)27(32-28)18-8-4-3-5-9-18;21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h3-17H,1-2H3;1-13H.
What are the key properties of 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline?
2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline has a molecular weight of 838.65 g/mol, XLogP of 13.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-dimethylfluoren-2-yl)-4-phenylquinazoline;2-(4-bromophenyl)-4-phenylquinazoline is sourced from PubChem (CID 158631648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).