CID 89104631

C72H52N2 — CID 89104631

IUPAC—
SMILESC1=CCC(N(c2ccccc2)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccccc42)c2cc4c5c(cccc5c2-3)C2(C3=C4CCC(N(c4ccccc4)c4ccccc4)=C3)c3ccccc3-c3ccccc32)C=C1
InChIInChI=1S/C72H52N2/c1-5-22-47(23-6-1)73(48-24-7-2-8-25-48)51-40-42-57-60-46-68-69(59-34-21-39-65(70(59)60)71(66(57)44-51)61-35-17-13-30-53(61)54-31-14-18-36-62(54)71)58-43-41-52(74(49-26-9-3-10-27-49)50-28-11-4-12-29-50)45-67(58)72(68)63-37-19-15-32-55(63)56-33-16-20-38-64(56)72/h1-15,17-28,30-32,34-39,41,43-46,50H,16,29,33,40,42H2
InChIKeyNNRCVDIRBFPMGQ-UHFFFAOYSA-N
MW945.22 g/mol
LogP17.89
Rot. Bonds6

About CID 89104631

CID 89104631 (PubChem CID 89104631) has the molecular formula C72H52N2 and a molecular weight of 945.22 g/mol.

Molecular Properties

Compound NameCID 89104631
PubChem CID89104631
Molecular FormulaC72H52N2
Molecular Weight945.22 g/mol
Exact Mass944.41
IUPAC Name—
SMILESC1=CCC(N(c2ccccc2)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccccc42)c2cc4c5c(cccc5c2-3)C2(C3=C4CCC(N(c4ccccc4)c4ccccc4)=C3)c3ccccc3-c3ccccc32)C=C1
InChIInChI=1S/C72H52N2/c1-5-22-47(23-6-1)73(48-24-7-2-8-25-48)51-40-42-57-60-46-68-69(59-34-21-39-65(70(59)60)71(66(57)44-51)61-35-17-13-30-53(61)54-31-14-18-36-62(54)71)58-43-41-52(74(49-26-9-3-10-27-49)50-28-11-4-12-29-50)45-67(58)72(68)63-37-19-15-32-55(63)56-33-16-20-38-64(56)72/h1-15,17-28,30-32,34-39,41,43-46,50H,16,29,33,40,42H2
InChIKeyNNRCVDIRBFPMGQ-UHFFFAOYSA-N
XLogP17.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.22
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 89104627
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 145280398
7'-[(E)-2-[7-(dinaphthalen-2-ylamino)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2-yl]ethenyl]-N,N-dinaphthalen-2-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 89335584
2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
N-naphthalen-2-yl-N-phenylspiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 145291040
N-phenyl-N-[4-[6-[4-(N-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylanilino)phenyl]-9H-carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 89069320
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 162362975
N-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 167095079
2',7'-dimethyl-2-N,2-N,7-N,7-N-tetraphenylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2,7-diamine
CID 70809697
19-N-cyclohexa-2,4-dien-1-yl-9-N-(4-heptylphenyl)-12,12,22,22-tetramethyl-9-N,19-N-diphenylhexacyclo[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 130183972
N-[4-[4-[cyclohexa-2,4-dien-1-yl(1,2,5,6-tetrahydronaphthalen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129181008

Frequently Asked Questions

What is the IUPAC name of CID 89104631?
The IUPAC name of CID 89104631 (CID 89104631) is not available.
What is the SMILES notation for CID 89104631?
The canonical SMILES for CID 89104631 is C1=CCC(N(c2ccccc2)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccccc42)c2cc4c5c(cccc5c2-3)C2(C3=C4CCC(N(c4ccccc4)c4ccccc4)=C3)c3ccccc3-c3ccccc32)C=C1.
What is the InChIKey of CID 89104631?
The InChIKey is NNRCVDIRBFPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2/c1-5-22-47(23-6-1)73(48-24-7-2-8-25-48)51-40-42-57-60-46-68-69(59-34-21-39-65(70(59)60)71(66(57)44-51)61-35-17-13-30-53(61)54-31-14-18-36-62(54)71)58-43-41-52(74(49-26-9-3-10-27-49)50-28-11-4-12-29-50)45-67(58)72(68)63-37-19-15-32-55(63)56-33-16-20-38-64(56)72/h1-15,17-28,30-32,34-39,41,43-46,50H,16,29,33,40,42H2.
What are the key properties of CID 89104631?
CID 89104631 has a molecular weight of 945.22 g/mol, XLogP of 17.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89104631 is sourced from PubChem (CID 89104631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).