10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine

C49H37ClN2O — CID 155397681

IUPAC10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
SMILESCC1(C)c2ccc(Oc3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc2-c2c1cc(N(c1ccccc1)c1ccccc1)c1ccccc21
InChIInChI=1S/C49H37ClN2O/c1-49(2)42-31-30-38(53-46-29-17-28-44(48(46)50)51(34-18-7-3-8-19-34)35-20-9-4-10-21-35)32-41(42)47-40-27-16-15-26-39(40)45(33-43(47)49)52(36-22-11-5-12-23-36)37-24-13-6-14-25-37/h3-33H,1-2H3
InChIKeyQGFVPNWJYWXABK-UHFFFAOYSA-N
MW705.30 g/mol
LogP14.53
Rot. Bonds8

About 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine

10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine (PubChem CID 155397681) has the molecular formula C49H37ClN2O and a molecular weight of 705.30 g/mol. Its IUPAC name is 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine.

Molecular Properties

Compound Name10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
PubChem CID155397681
Molecular FormulaC49H37ClN2O
Molecular Weight705.30 g/mol
Exact Mass704.26
IUPAC Name10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
SMILESCC1(C)c2ccc(Oc3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc2-c2c1cc(N(c1ccccc1)c1ccccc1)c1ccccc21
InChIInChI=1S/C49H37ClN2O/c1-49(2)42-31-30-38(53-46-29-17-28-44(48(46)50)51(34-18-7-3-8-19-34)35-20-9-4-10-21-35)32-41(42)47-40-27-16-15-26-39(40)45(33-43(47)49)52(36-22-11-5-12-23-36)37-24-13-6-14-25-37/h3-33H,1-2H3
InChIKeyQGFVPNWJYWXABK-UHFFFAOYSA-N
XLogP14.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.30
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(3-bromo-2-chlorophenoxy)-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 155397718
2-chloro-N,N-diphenyl-3-[3-(N-phenylanilino)phenoxy]aniline
CID 118220078
7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
11-N,11-N,25-N,25-N-tetraphenyl-14,14,28,28-tetrakis(trideuteriomethyl)heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine
CID 88848839
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 130290172
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130289769
N-[4-[4-(N-(7,7-dimethylbenzo[c]fluoren-5-yl)-4-methylanilino)phenyl]phenyl]-7,7-dimethyl-N-(4-methylphenyl)benzo[c]fluoren-5-amine;N-[4-[4-(N-(7,7-dimethylbenzo[c]fluoren-5-yl)-3-phenylanilino)phenyl]phenyl]-7,7-dimethyl-N-(3-phenylphenyl)benzo[c]fluoren-5-amine
CID 159608670
6-(2,3-dibromophenoxy)-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 137423301
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-17-amine;N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-17-amine;N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine;N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-17-amine
CID 159784730
12,12-dimethyl-N,N,15-tris(4-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 118428464
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053

Frequently Asked Questions

What is the IUPAC name of 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine?
The IUPAC name of 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine (CID 155397681) is 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine.
What is the SMILES notation for 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine?
The canonical SMILES for 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine is CC1(C)c2ccc(Oc3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc2-c2c1cc(N(c1ccccc1)c1ccccc1)c1ccccc21.
What is the InChIKey of 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine?
The InChIKey is QGFVPNWJYWXABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37ClN2O/c1-49(2)42-31-30-38(53-46-29-17-28-44(48(46)50)51(34-18-7-3-8-19-34)35-20-9-4-10-21-35)32-41(42)47-40-27-16-15-26-39(40)45(33-43(47)49)52(36-22-11-5-12-23-36)37-24-13-6-14-25-37/h3-33H,1-2H3.
What are the key properties of 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine?
10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine has a molecular weight of 705.30 g/mol, XLogP of 14.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine is sourced from PubChem (CID 155397681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).