CID 89066359

C59H37NS — CID 89066359

IUPAC—
SMILES[H]/N=C(\Sc1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C59H37NS/c60-57(61-38-18-2-1-3-19-38)56-45-26-6-4-24-43(45)55(44-25-5-7-27-46(44)56)37-34-35-53-54(36-37)59(49-30-14-10-22-41(49)42-23-11-15-31-50(42)59)52-33-17-16-32-51(52)58(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)58/h1-36,60H/b60-57-
InChIKeyRYNLOEOSAQNIBL-LTZXDKGCSA-N
MW792.02 g/mol
LogP14.82
Rot. Bonds3

About CID 89066359

CID 89066359 (PubChem CID 89066359) has the molecular formula C59H37NS and a molecular weight of 792.02 g/mol.

Molecular Properties

Compound NameCID 89066359
PubChem CID89066359
Molecular FormulaC59H37NS
Molecular Weight792.02 g/mol
Exact Mass791.26
IUPAC Name—
SMILES[H]/N=C(\Sc1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C59H37NS/c60-57(61-38-18-2-1-3-19-38)56-45-26-6-4-24-43(45)55(44-25-5-7-27-46(44)56)37-34-35-53-54(36-37)59(49-30-14-10-22-41(49)42-23-11-15-31-50(42)59)52-33-17-16-32-51(52)58(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)58/h1-36,60H/b60-57-
InChIKeyRYNLOEOSAQNIBL-LTZXDKGCSA-N
XLogP14.82
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.02
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 23590230
CID 23590230
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
9-[4-[4-[9-[4-(4-anthracen-9-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]anthracene;9-[9,9-bis(4-anthracen-9-ylphenyl)-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene;methane
CID 159419556
14',21'-bis(3,5-diphenylphenyl)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175351
17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140961837
2,2'-bis(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]
CID 59096369
CID 23590299
CID 23590299
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634

Frequently Asked Questions

What is the IUPAC name of CID 89066359?
The IUPAC name of CID 89066359 (CID 89066359) is not available.
What is the SMILES notation for CID 89066359?
The canonical SMILES for CID 89066359 is [H]/N=C(\Sc1ccccc1)c1c2ccccc2c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12.
What is the InChIKey of CID 89066359?
The InChIKey is RYNLOEOSAQNIBL-LTZXDKGCSA-N. The full InChI is InChI=1S/C59H37NS/c60-57(61-38-18-2-1-3-19-38)56-45-26-6-4-24-43(45)55(44-25-5-7-27-46(44)56)37-34-35-53-54(36-37)59(49-30-14-10-22-41(49)42-23-11-15-31-50(42)59)52-33-17-16-32-51(52)58(53)47-28-12-8-20-39(47)40-21-9-13-29-48(40)58/h1-36,60H/b60-57-.
What are the key properties of CID 89066359?
CID 89066359 has a molecular weight of 792.02 g/mol, XLogP of 14.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89066359 is sourced from PubChem (CID 89066359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).