N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine

C49H39N — CID 166864273

IUPACN-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
SMILESC1=CC2=C(CC1)C1(c3ccccc3-c3ccccc31)C1C=C(N(C3=CCCC=C3c3ccccc3)c3ccc(-c4ccccc4)cc3)C=CC21
InChIInChI=1S/C49H39N/c1-3-15-34(16-4-1)35-27-29-37(30-28-35)50(48-26-14-10-19-39(48)36-17-5-2-6-18-36)38-31-32-43-42-22-9-13-25-46(42)49(47(43)33-38)44-23-11-7-20-40(44)41-21-8-12-24-45(41)49/h1-9,11-12,15-24,26-33,43,47H,10,13-14,25H2
InChIKeyNLWQUIHLRGKGOJ-UHFFFAOYSA-N
MW641.86 g/mol
LogP12.23
Rot. Bonds5

About N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine

N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine (PubChem CID 166864273) has the molecular formula C49H39N and a molecular weight of 641.86 g/mol. Its IUPAC name is N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine.

Molecular Properties

Compound NameN-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
PubChem CID166864273
Molecular FormulaC49H39N
Molecular Weight641.86 g/mol
Exact Mass641.31
IUPAC NameN-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
SMILESC1=CC2=C(CC1)C1(c3ccccc3-c3ccccc31)C1C=C(N(C3=CCCC=C3c3ccccc3)c3ccc(-c4ccccc4)cc3)C=CC21
InChIInChI=1S/C49H39N/c1-3-15-34(16-4-1)35-27-29-37(30-28-35)50(48-26-14-10-19-39(48)36-17-5-2-6-18-36)38-31-32-43-42-22-9-13-25-46(42)49(47(43)33-38)44-23-11-7-20-40(44)41-21-8-12-24-45(41)49/h1-9,11-12,15-24,26-33,43,47H,10,13-14,25H2
InChIKeyNLWQUIHLRGKGOJ-UHFFFAOYSA-N
XLogP12.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-phenylphenyl)-N-[3-[3-(9-phenyl-3,4,7,8-tetrahydrocarbazol-3-yl)phenyl]phenyl]spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
CID 129301277
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine
CID 163512500
N-(4-cyclohexa-1,5-dien-1-yl-6-phenylcyclohexa-1,5-dien-1-yl)-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6,7-dihydrophenanthren-3-amine
CID 123855546
N,4-diphenyl-N-[4-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]phenyl]aniline
CID 70822820
N,9,9-triphenyl-N-[4-(4-triphenylsilylphenyl)phenyl]-4a,9a-dihydrofluoren-2-amine
CID 174110881
N-(1-phenylnaphthalen-2-yl)-N-[4-(4-phenylphenyl)phenyl]spiro[1,2-dihydrofluorene-9,9'-fluorene]-3'-amine
CID 156558420
2-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylcyclohexa-2,4-dien-1-yl)-2-N',2-N'-bis(4-phenylphenyl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2,2'-diamine
CID 88673461
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
N-[4-[4-(N-[9,9-bis(4-prop-2-enylsulfanylphenyl)-4a,9a-dihydrofluoren-2-yl]anilino)phenyl]phenyl]-N-phenyl-9,9-bis(4-prop-2-enylsulfanylphenyl)fluoren-2-amine
CID 146516748
N-[2-[2-[2-(N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyltriphenylen-2-amine
CID 155010298
5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170282180
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-[(10-methyl-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-2(7),3,8(13),11,15,17,19,21-octaenyl)methyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 144741357

Frequently Asked Questions

What is the IUPAC name of N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine?
The IUPAC name of N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine (CID 166864273) is N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine.
What is the SMILES notation for N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine?
The canonical SMILES for N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine is C1=CC2=C(CC1)C1(c3ccccc3-c3ccccc31)C1C=C(N(C3=CCCC=C3c3ccccc3)c3ccc(-c4ccccc4)cc3)C=CC21.
What is the InChIKey of N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine?
The InChIKey is NLWQUIHLRGKGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N/c1-3-15-34(16-4-1)35-27-29-37(30-28-35)50(48-26-14-10-19-39(48)36-17-5-2-6-18-36)38-31-32-43-42-22-9-13-25-46(42)49(47(43)33-38)44-23-11-7-20-40(44)41-21-8-12-24-45(41)49/h1-9,11-12,15-24,26-33,43,47H,10,13-14,25H2.
What are the key properties of N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine?
N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine has a molecular weight of 641.86 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine is sourced from PubChem (CID 166864273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).