5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine

C44H36N2 — CID 166865681

IUPAC5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1cc(N(C1=CC=CCC=C1)c1ccccc1)c1ccccc21
InChIInChI=1S/C44H36N2/c1-44(2)40-30-36(45(32-18-10-5-11-19-32)33-20-12-6-13-21-33)28-29-39(40)43-38-27-17-16-26-37(38)42(31-41(43)44)46(35-24-14-7-15-25-35)34-22-8-3-4-9-23-34/h3,5-31H,4H2,1-2H3
InChIKeyFPAJUYQKQYVZMI-UHFFFAOYSA-N
MW592.79 g/mol
LogP12.15
Rot. Bonds6

About 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine

5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine (PubChem CID 166865681) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
PubChem CID166865681
Molecular FormulaC44H36N2
Molecular Weight592.79 g/mol
Exact Mass592.29
IUPAC Name5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1cc(N(C1=CC=CCC=C1)c1ccccc1)c1ccccc21
InChIInChI=1S/C44H36N2/c1-44(2)40-30-36(45(32-18-10-5-11-19-32)33-20-12-6-13-21-33)28-29-39(40)43-38-27-17-16-26-37(38)42(31-41(43)44)46(35-24-14-7-15-25-35)34-22-8-3-4-9-23-34/h3,5-31H,4H2,1-2H3
InChIKeyFPAJUYQKQYVZMI-UHFFFAOYSA-N
XLogP12.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-N-cyclohexa-1,3-dien-1-yl-7,7-dimethyl-5-N,5-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
CID 131994114
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
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-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
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
5-[(E)-2-[7,7-dimethyl-9-(N-phenylanilino)benzo[c]fluoren-5-yl]ethenyl]-7,7-dimethyl-N,N-diphenylbenzo[g]fluoren-9-amine
CID 59412990
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,9-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-bis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 118038912
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 90128722
5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126498124
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

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine?
The IUPAC name of 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine (CID 166865681) is 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1cc(N(C1=CC=CCC=C1)c1ccccc1)c1ccccc21.
What is the InChIKey of 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine?
The InChIKey is FPAJUYQKQYVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2/c1-44(2)40-30-36(45(32-18-10-5-11-19-32)33-20-12-6-13-21-33)28-29-39(40)43-38-27-17-16-26-37(38)42(31-41(43)44)46(35-24-14-7-15-25-35)34-22-8-3-4-9-23-34/h3,5-31H,4H2,1-2H3.
What are the key properties of 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine?
5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine has a molecular weight of 592.79 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 166865681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).