CID 158520359

C100H91NS — CID 158520359

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3)s2)cc1.CC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.CC(C)(C)c1ccncc1
InChIInChI=1S/C42H32.C29H26.C20H20S.C9H13N/c1-40(2,3)27-24-25-31-30-16-6-9-19-34(30)42(39(31)26-27)37-22-12-10-20-35(37)41(36-21-11-13-23-38(36)42)32-17-7-4-14-28(32)29-15-5-8-18-33(29)41;1-28(2,3)23-18-19-25-24-16-10-11-17-26(24)29(27(25)20-23,21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-20(2,3)17-11-9-16(10-12-17)19-14-13-18(21-19)15-7-5-4-6-8-15;1-9(2,3)8-4-6-10-7-5-8/h4-26H,1-3H3;4-20H,1-3H3;4-14H,1-3H3;4-7H,1-3H3
InChIKeyHMDJADQYRARESH-UHFFFAOYSA-N
MW1338.90 g/mol
LogP26.13
Rot. Bonds4

About CID 158520359

CID 158520359 (PubChem CID 158520359) has the molecular formula C100H91NS and a molecular weight of 1338.90 g/mol.

Molecular Properties

Compound NameCID 158520359
PubChem CID158520359
Molecular FormulaC100H91NS
Molecular Weight1338.90 g/mol
Exact Mass1337.69
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3)s2)cc1.CC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.CC(C)(C)c1ccncc1
InChIInChI=1S/C42H32.C29H26.C20H20S.C9H13N/c1-40(2,3)27-24-25-31-30-16-6-9-19-34(30)42(39(31)26-27)37-22-12-10-20-35(37)41(36-21-11-13-23-38(36)42)32-17-7-4-14-28(32)29-15-5-8-18-33(29)41;1-28(2,3)23-18-19-25-24-16-10-11-17-26(24)29(27(25)20-23,21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-20(2,3)17-11-9-16(10-12-17)19-14-13-18(21-19)15-7-5-4-6-8-15;1-9(2,3)8-4-6-10-7-5-8/h4-26H,1-3H3;4-20H,1-3H3;4-14H,1-3H3;4-7H,1-3H3
InChIKeyHMDJADQYRARESH-UHFFFAOYSA-N
XLogP26.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.90
LogP ≤ 526.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2-tert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177067157
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2,7,7'-tritert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177066973
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
4-[2-[3-[3-[3-[3-[3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-9-pyridin-4-ylfluoren-9-yl]pyridine
CID 177115865
2-(2-tert-butylspiro[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'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153287761
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164986680
2-tert-butyl-9,10-bis[4-(9-phenylfluoren-9-yl)phenyl]anthracene
CID 141393224
9,9-bis[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4-phenylfluorene
CID 164755528
4-(9-phenylfluoren-9-yl)pyridine
CID 130393979
2,4-bis(3-phenylphenyl)-6-(9-phenyl-9-pyridin-4-ylfluoren-2-yl)pyridine
CID 142385097
2,4-bis(3-phenylphenyl)-6-(9-phenyl-9-pyridin-4-ylfluoren-2-yl)pyrimidine;ethane
CID 142385444

Frequently Asked Questions

What is the IUPAC name of CID 158520359?
The IUPAC name of CID 158520359 (CID 158520359) is not available.
What is the SMILES notation for CID 158520359?
The canonical SMILES for CID 158520359 is CC(C)(C)c1ccc(-c2ccc(-c3ccccc3)s2)cc1.CC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.CC(C)(C)c1ccncc1.
What is the InChIKey of CID 158520359?
The InChIKey is HMDJADQYRARESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32.C29H26.C20H20S.C9H13N/c1-40(2,3)27-24-25-31-30-16-6-9-19-34(30)42(39(31)26-27)37-22-12-10-20-35(37)41(36-21-11-13-23-38(36)42)32-17-7-4-14-28(32)29-15-5-8-18-33(29)41;1-28(2,3)23-18-19-25-24-16-10-11-17-26(24)29(27(25)20-23,21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-20(2,3)17-11-9-16(10-12-17)19-14-13-18(21-19)15-7-5-4-6-8-15;1-9(2,3)8-4-6-10-7-5-8/h4-26H,1-3H3;4-20H,1-3H3;4-14H,1-3H3;4-7H,1-3H3.
What are the key properties of CID 158520359?
CID 158520359 has a molecular weight of 1338.90 g/mol, XLogP of 26.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158520359 is sourced from PubChem (CID 158520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).