CID 158107277

C96H62 — CID 158107277

IUPAC—
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C38H24.C33H20.C25H18/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-3-15-25-21(11-1)22-12-2-4-16-26(22)32-31(25)27-17-7-10-20-30(27)33(32)28-18-8-5-13-23(28)24-14-6-9-19-29(24)33;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25/h1-24H;1-20H;1-18H
InChIKeyFPZMJGNYLOPQSX-UHFFFAOYSA-N
MW1215.55 g/mol
LogP23.11
Rot. Bonds2

About CID 158107277

CID 158107277 (PubChem CID 158107277) has the molecular formula C96H62 and a molecular weight of 1215.55 g/mol.

Molecular Properties

Compound NameCID 158107277
PubChem CID158107277
Molecular FormulaC96H62
Molecular Weight1215.55 g/mol
Exact Mass1214.49
IUPAC Name—
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C38H24.C33H20.C25H18/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-3-15-25-21(11-1)22-12-2-4-16-26(22)32-31(25)27-17-7-10-20-30(27)33(32)28-18-8-5-13-23(28)24-14-6-9-19-29(24)33;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25/h1-24H;1-20H;1-18H
InChIKeyFPZMJGNYLOPQSX-UHFFFAOYSA-N
XLogP23.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.55
LogP ≤ 523.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644
2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 134487414
spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
CID 171743028
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
CID 134487417
9,9,18,18,27,27-hexakis-phenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 59217347
N-(9,9-diphenylfluoren-2-yl)-21,21-dimethyl-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298745
5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 166034504
17-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-25,25-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725787
CID 161106608
CID 161106608
4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine
CID 134574227

Frequently Asked Questions

What is the IUPAC name of CID 158107277?
The IUPAC name of CID 158107277 (CID 158107277) is not available.
What is the SMILES notation for CID 158107277?
The canonical SMILES for CID 158107277 is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.
What is the InChIKey of CID 158107277?
The InChIKey is FPZMJGNYLOPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24.C33H20.C25H18/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-3-15-25-21(11-1)22-12-2-4-16-26(22)32-31(25)27-17-7-10-20-30(27)33(32)28-18-8-5-13-23(28)24-14-6-9-19-29(24)33;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25/h1-24H;1-20H;1-18H.
What are the key properties of CID 158107277?
CID 158107277 has a molecular weight of 1215.55 g/mol, XLogP of 23.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158107277 is sourced from PubChem (CID 158107277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).