CID 167115175

C80H51N3O2 — CID 167115175

IUPAC—
SMILESN#Cc1cc2c(c3c1C1(c4ccccc4Oc4ccccc41)c1cccc(-c4ccccc4)c1-3)c1cc(C34CC5CC(CC(C5)C3)C4)cc3c4c5c(c(C#N)cc4n2c13)C1(c2ccccc2Oc2ccccc21)c1cccc(-c2ccccc2)c1-5
InChIInChI=1S/C80H51N3O2/c81-43-50-36-63-71(73-69-53(48-17-3-1-4-18-48)21-15-27-61(69)79(75(50)73)57-23-7-11-29-65(57)84-66-30-12-8-24-58(66)79)55-38-52(78-40-45-33-46(41-78)35-47(34-45)42-78)39-56-72-64(83(63)77(55)56)37-51(44-82)76-74(72)70-54(49-19-5-2-6-20-49)22-16-28-62(70)80(76)59-25-9-13-31-67(59)85-68-32-14-10-26-60(68)80/h1-32,36-39,45-47H,33-35,40-42H2
InChIKeyPVBUXTGHKPAGCS-UHFFFAOYSA-N
MW1086.31 g/mol
LogP19.32
Rot. Bonds3

About CID 167115175

CID 167115175 (PubChem CID 167115175) has the molecular formula C80H51N3O2 and a molecular weight of 1086.31 g/mol.

Molecular Properties

Compound NameCID 167115175
PubChem CID167115175
Molecular FormulaC80H51N3O2
Molecular Weight1086.31 g/mol
Exact Mass1085.40
IUPAC Name—
SMILESN#Cc1cc2c(c3c1C1(c4ccccc4Oc4ccccc41)c1cccc(-c4ccccc4)c1-3)c1cc(C34CC5CC(CC(C5)C3)C4)cc3c4c5c(c(C#N)cc4n2c13)C1(c2ccccc2Oc2ccccc21)c1cccc(-c2ccccc2)c1-5
InChIInChI=1S/C80H51N3O2/c81-43-50-36-63-71(73-69-53(48-17-3-1-4-18-48)21-15-27-61(69)79(75(50)73)57-23-7-11-29-65(57)84-66-30-12-8-24-58(66)79)55-38-52(78-40-45-33-46(41-78)35-47(34-45)42-78)39-56-72-64(83(63)77(55)56)37-51(44-82)76-74(72)70-54(49-19-5-2-6-20-49)22-16-28-62(70)80(76)59-25-9-13-31-67(59)85-68-32-14-10-26-60(68)80/h1-32,36-39,45-47H,33-35,40-42H2
InChIKeyPVBUXTGHKPAGCS-UHFFFAOYSA-N
XLogP19.32
TPSA70.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.31
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile
CID 168807921
CID 164528770
CID 164528770
19-(1-adamantyl)-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029446
N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethyl-3,5-diphenylfluoren-2-amine
CID 170529514
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
CID 169156606
CID 169156606
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031328
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476262
9,9-diphenyl-2-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)xanthene
CID 170031956

Frequently Asked Questions

What is the IUPAC name of CID 167115175?
The IUPAC name of CID 167115175 (CID 167115175) is not available.
What is the SMILES notation for CID 167115175?
The canonical SMILES for CID 167115175 is N#Cc1cc2c(c3c1C1(c4ccccc4Oc4ccccc41)c1cccc(-c4ccccc4)c1-3)c1cc(C34CC5CC(CC(C5)C3)C4)cc3c4c5c(c(C#N)cc4n2c13)C1(c2ccccc2Oc2ccccc21)c1cccc(-c2ccccc2)c1-5.
What is the InChIKey of CID 167115175?
The InChIKey is PVBUXTGHKPAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H51N3O2/c81-43-50-36-63-71(73-69-53(48-17-3-1-4-18-48)21-15-27-61(69)79(75(50)73)57-23-7-11-29-65(57)84-66-30-12-8-24-58(66)79)55-38-52(78-40-45-33-46(41-78)35-47(34-45)42-78)39-56-72-64(83(63)77(55)56)37-51(44-82)76-74(72)70-54(49-19-5-2-6-20-49)22-16-28-62(70)80(76)59-25-9-13-31-67(59)85-68-32-14-10-26-60(68)80/h1-32,36-39,45-47H,33-35,40-42H2.
What are the key properties of CID 167115175?
CID 167115175 has a molecular weight of 1086.31 g/mol, XLogP of 19.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167115175 is sourced from PubChem (CID 167115175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).