CID 171402038

C68H43N — CID 171402038

IUPAC—
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(c(-c6ccccc6)c3-4)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C68H43N/c1-4-20-44(21-5-1)45-36-38-48(39-37-45)69(47-24-8-3-9-25-47)49-40-41-55-61(42-49)68(58-33-17-12-28-52(58)53-29-13-18-34-59(53)68)63-43-62-65(64(66(55)63)46-22-6-2-7-23-46)54-30-14-19-35-60(54)67(62)56-31-15-10-26-50(56)51-27-11-16-32-57(51)67/h1-43H
InChIKeyPBBBNFQXLJVQHX-UHFFFAOYSA-N
MW874.10 g/mol
LogP17.18
Rot. Bonds5

About CID 171402038

CID 171402038 (PubChem CID 171402038) has the molecular formula C68H43N and a molecular weight of 874.10 g/mol.

Molecular Properties

Compound NameCID 171402038
PubChem CID171402038
Molecular FormulaC68H43N
Molecular Weight874.10 g/mol
Exact Mass873.34
IUPAC Name—
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(c(-c6ccccc6)c3-4)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C68H43N/c1-4-20-44(21-5-1)45-36-38-48(39-37-45)69(47-24-8-3-9-25-47)49-40-41-55-61(42-49)68(58-33-17-12-28-52(58)53-29-13-18-34-59(53)68)63-43-62-65(64(66(55)63)46-22-6-2-7-23-46)54-30-14-19-35-60(54)67(62)56-31-15-10-26-50(56)51-27-11-16-32-57(51)67/h1-43H
InChIKeyPBBBNFQXLJVQHX-UHFFFAOYSA-N
XLogP17.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.10
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-12',12'-dimethyl-N,5'-diphenylspiro[fluorene-9,10'-indeno[2,1-b]fluorene]-8'-amine
CID 171401786
N-phenyl-N-(4-phenylphenyl)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]-11'-amine
CID 155079035
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
N-phenyl-N-[4-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 135137313
N-(9,9-dimethylfluoren-2-yl)-12',12'-dimethyl-5'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,10'-indeno[2,1-b]fluorene]-7'-amine
CID 171402066
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
2-N'-phenyl-4-N-(3-phenylphenyl)-2-N',4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915431
2-N'-phenyl-2-N'-(3-phenylphenyl)-4-N,4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915444
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
2-N',5-N,5-N-triphenyl-2-N'-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775192

Frequently Asked Questions

What is the IUPAC name of CID 171402038?
The IUPAC name of CID 171402038 (CID 171402038) is not available.
What is the SMILES notation for CID 171402038?
The canonical SMILES for CID 171402038 is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(c(-c6ccccc6)c3-4)-c3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of CID 171402038?
The InChIKey is PBBBNFQXLJVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N/c1-4-20-44(21-5-1)45-36-38-48(39-37-45)69(47-24-8-3-9-25-47)49-40-41-55-61(42-49)68(58-33-17-12-28-52(58)53-29-13-18-34-59(53)68)63-43-62-65(64(66(55)63)46-22-6-2-7-23-46)54-30-14-19-35-60(54)67(62)56-31-15-10-26-50(56)51-27-11-16-32-57(51)67/h1-43H.
What are the key properties of CID 171402038?
CID 171402038 has a molecular weight of 874.10 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171402038 is sourced from PubChem (CID 171402038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).