5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

C52H38N2 — CID 90128670

IUPAC5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3c#cc3ccccc34)c3ccccc3c1-2
InChIInChI=1S/C52H38N2/c1-35-17-10-15-27-48(35)53(37-19-6-4-7-20-37)39-30-32-45-46(33-39)52(2,3)47-34-50(42-24-13-14-25-44(42)51(45)47)54(38-21-8-5-9-22-38)49-28-16-26-41-40-23-12-11-18-36(40)29-31-43(41)49/h4-28,30,32-34H,1-3H3
InChIKeyKEVZWBFBSLPXGB-UHFFFAOYSA-N
MW690.89 g/mol
LogP14.30
Rot. Bonds6

About 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (PubChem CID 90128670) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
PubChem CID90128670
Molecular FormulaC52H38N2
Molecular Weight690.89 g/mol
Exact Mass690.30
IUPAC Name5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3c#cc3ccccc34)c3ccccc3c1-2
InChIInChI=1S/C52H38N2/c1-35-17-10-15-27-48(35)53(37-19-6-4-7-20-37)39-30-32-45-46(33-39)52(2,3)47-34-50(42-24-13-14-25-44(42)51(45)47)54(38-21-8-5-9-22-38)49-28-16-26-41-40-23-12-11-18-36(40)29-31-43(41)49/h4-28,30,32-34H,1-3H3
InChIKeyKEVZWBFBSLPXGB-UHFFFAOYSA-N
XLogP14.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine with MolForge

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Related Compounds

9-N-(2-fluorophenyl)-7,7-dimethyl-5-N-[3-methyl-4-(2-methylphenyl)phenyl]-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 144613209
12,12,22,22-tetramethyl-9-N,19-N-bis(2-methylphenyl)-9-N,19-N-bis(4-propan-2-ylphenyl)hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449195
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 90128722
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503
7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
CID 121431363
7,7-dimethyl-5-N,9-N-bis(6-methyl-3-pyridinyl)-5-N,9-N-bis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 139397270
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',5-N,5-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775359
7,7-dimethyl-5-N,9-N-diphenyl-5-N,9-N-bis(3-thiophen-2-ylphenyl)benzo[c]fluorene-5,9-diamine
CID 118049243
5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine
CID 163978986
22-ethyl-12,12,22-trimethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 123586227

Frequently Asked Questions

What is the IUPAC name of 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The IUPAC name of 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (CID 90128670) is 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is Cc1ccccc1N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3c#cc3ccccc34)c3ccccc3c1-2.
What is the InChIKey of 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The InChIKey is KEVZWBFBSLPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2/c1-35-17-10-15-27-48(35)53(37-19-6-4-7-20-37)39-30-32-45-46(33-39)52(2,3)47-34-50(42-24-13-14-25-44(42)51(45)47)54(38-21-8-5-9-22-38)49-28-16-26-41-40-23-12-11-18-36(40)29-31-43(41)49/h4-28,30,32-34H,1-3H3.
What are the key properties of 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine has a molecular weight of 690.89 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 90128670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).