4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C49H36N2 — CID 145464393

IUPAC4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCc1ccc2c(c1)C1(C3=C2C=CC3)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C49H36N2/c1-34-24-30-43-42-21-13-23-46(42)49(47(43)32-34)45-22-12-11-20-41(45)44-31-29-40(33-48(44)49)51(37-18-9-4-10-19-37)39-27-25-38(26-28-39)50(35-14-5-2-6-15-35)36-16-7-3-8-17-36/h2-22,24-33H,23H2,1H3
InChIKeyLZBMMTRZEMJJSU-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.98
Rot. Bonds6

About 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 145464393) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID145464393
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCc1ccc2c(c1)C1(C3=C2C=CC3)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C49H36N2/c1-34-24-30-43-42-21-13-23-46(42)49(47(43)32-34)45-22-12-11-20-41(45)44-31-29-40(33-48(44)49)51(37-18-9-4-10-19-37)39-27-25-38(26-28-39)50(35-14-5-2-6-15-35)36-16-7-3-8-17-36/h2-22,24-33H,23H2,1H3
InChIKeyLZBMMTRZEMJJSU-UHFFFAOYSA-N
XLogP12.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
CID 166956969
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
2-methyl-N-[4-[4-(3-methyl-N-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)anilino)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 89334238
spiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 58879546
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
2-methyl-N-[9-(3-methylphenyl)-9-phenylfluoren-2-yl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 177067341
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533
7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
CID 175611283
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
CID 145464381
CID 145464381
ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]
CID 144876245

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 145464393) is 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is Cc1ccc2c(c1)C1(C3=C2C=CC3)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is LZBMMTRZEMJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-34-24-30-43-42-21-13-23-46(42)49(47(43)32-34)45-22-12-11-20-41(45)44-31-29-40(33-48(44)49)51(37-18-9-4-10-19-37)39-27-25-38(26-28-39)50(35-14-5-2-6-15-35)36-16-7-3-8-17-36/h2-22,24-33H,23H2,1H3.
What are the key properties of 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 652.84 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 145464393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).