N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine

C54H41N — CID 166956969

IUPACN-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
SMILESCc1ccc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(C5=C(C=CC=CC5)c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C54H41N/c1-35-21-23-36(24-22-35)37-25-27-38(28-26-37)55(39-29-31-45-41-14-7-10-17-47(41)53(2,3)51(45)33-39)40-30-32-46-44-16-9-12-20-50(44)54(52(46)34-40)48-18-6-4-5-13-42(48)43-15-8-11-19-49(43)54/h4-17,19-34H,18H2,1-3H3
InChIKeyDVXOCHVDPNOETP-UHFFFAOYSA-N
MW703.93 g/mol
LogP14.04
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine

N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine (PubChem CID 166956969) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
PubChem CID166956969
Molecular FormulaC54H41N
Molecular Weight703.93 g/mol
Exact Mass703.32
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
SMILESCc1ccc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(C5=C(C=CC=CC5)c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C54H41N/c1-35-21-23-36(24-22-35)37-25-27-38(28-26-37)55(39-29-31-45-41-14-7-10-17-47(41)53(2,3)51(45)33-39)40-30-32-46-44-16-9-12-20-50(44)54(52(46)34-40)48-18-6-4-5-13-42(48)43-15-8-11-19-49(43)54/h4-17,19-34H,18H2,1-3H3
InChIKeyDVXOCHVDPNOETP-UHFFFAOYSA-N
XLogP14.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
N-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10,10-diphenyl-9H-benzo[a]azulen-3-amine
CID 126548449
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298633
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
9,9-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[6-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-yl]phenyl]fluoren-2-amine
CID 129263948
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 146247632
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298482
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine (CID 166956969) is N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine is Cc1ccc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(C5=C(C=CC=CC5)c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine?
The InChIKey is DVXOCHVDPNOETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-35-21-23-36(24-22-35)37-25-27-38(28-26-37)55(39-29-31-45-41-14-7-10-17-47(41)53(2,3)51(45)33-39)40-30-32-46-44-16-9-12-20-50(44)54(52(46)34-40)48-18-6-4-5-13-42(48)43-15-8-11-19-49(43)54/h4-17,19-34H,18H2,1-3H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine?
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine has a molecular weight of 703.93 g/mol, XLogP of 14.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine is sourced from PubChem (CID 166956969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).