N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline

C72H54N2 — CID 145291274

IUPACN-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline
SMILESCc1ccc(N(C2=CCCC=C2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4=C(c5ccccc5C4C)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C72H54N2/c1-48-26-36-58(37-27-48)73(56-18-8-4-9-19-56)60-40-30-52(31-41-60)54-35-45-68-66(46-54)63-23-14-15-25-67(63)72(68)69-47-55(34-44-65(69)70-64-24-13-12-22-62(64)49(2)71(70)72)53-32-42-61(43-33-53)74(57-20-10-5-11-21-57)59-38-28-51(29-39-59)50-16-6-3-7-17-50/h3,5-8,10-47,49H,4,9H2,1-2H3
InChIKeySPVOUUVMFMPXEN-UHFFFAOYSA-N
MW947.24 g/mol
LogP19.09
Rot. Bonds9

About N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline

N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline (PubChem CID 145291274) has the molecular formula C72H54N2 and a molecular weight of 947.24 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline
PubChem CID145291274
Molecular FormulaC72H54N2
Molecular Weight947.24 g/mol
Exact Mass946.43
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline
SMILESCc1ccc(N(C2=CCCC=C2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4=C(c5ccccc5C4C)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C72H54N2/c1-48-26-36-58(37-27-48)73(56-18-8-4-9-19-56)60-40-30-52(31-41-60)54-35-45-68-66(46-54)63-23-14-15-25-67(63)72(68)69-47-55(34-44-65(69)70-64-24-13-12-22-62(64)49(2)71(70)72)53-32-42-61(43-33-53)74(57-20-10-5-11-21-57)59-38-28-51(29-39-59)50-16-6-3-7-17-50/h3,5-8,10-47,49H,4,9H2,1-2H3
InChIKeySPVOUUVMFMPXEN-UHFFFAOYSA-N
XLogP19.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.24
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 167297491
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
CID 142481023
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
2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 167177680
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 121423944
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N,N-diphenyl-4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylaniline
CID 130262865
2-(2,5-diphenylphenyl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 156578662
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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline (CID 145291274) is N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline is Cc1ccc(N(C2=CCCC=C2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4=C(c5ccccc5C4C)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc43)cc2)cc1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline?
The InChIKey is SPVOUUVMFMPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N2/c1-48-26-36-58(37-27-48)73(56-18-8-4-9-19-56)60-40-30-52(31-41-60)54-35-45-68-66(46-54)63-23-14-15-25-67(63)72(68)69-47-55(34-44-65(69)70-64-24-13-12-22-62(64)49(2)71(70)72)53-32-42-61(43-33-53)74(57-20-10-5-11-21-57)59-38-28-51(29-39-59)50-16-6-3-7-17-50/h3,5-8,10-47,49H,4,9H2,1-2H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline?
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline has a molecular weight of 947.24 g/mol, XLogP of 19.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-methyl-N-[4-[9-methyl-2-[4-(N-(4-phenylphenyl)anilino)phenyl]spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3'-yl]phenyl]aniline is sourced from PubChem (CID 145291274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).