CID 119098880

C100H42FN2O3P — CID 119098880

IUPAC—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=P(c%12ccccc%12)(c%12ccccc%12)c%12ccccc%12)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1.F
InChIInChI=1S/C100H41N2O3P.FH/c1-97(2,3)33-24-16-26-35(101-33)99-28-29-100(36-27-17-25-34(102-36)98(4,5)6)92-84-74-64-55-46-41-37-38-40-44-50-43(38)49-45-39(37)42(46)51-54-53(45)65-59(49)66-60(50)68-61-52(44)62-56-47(40)48(41)57-63(55)73(74)83(91(92)99)79(69(56)57)82-72(62)71(61)81-87(78(68)77(66)85-75(65)76-67(54)70(58(51)64)80(84)88(96(100)105)86(76)93(85)103)95(94(104)89(81)90(82)99)106(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-29H,1-6H3;1H
InChIKeyKQMYBAZWWFUULZ-UHFFFAOYSA-N
MW1369.42 g/mol
LogP22.97
Rot. Bonds5

About CID 119098880

CID 119098880 (PubChem CID 119098880) has the molecular formula C100H42FN2O3P and a molecular weight of 1369.42 g/mol.

Molecular Properties

Compound NameCID 119098880
PubChem CID119098880
Molecular FormulaC100H42FN2O3P
Molecular Weight1369.42 g/mol
Exact Mass1368.29
IUPAC Name—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=P(c%12ccccc%12)(c%12ccccc%12)c%12ccccc%12)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1.F
InChIInChI=1S/C100H41N2O3P.FH/c1-97(2,3)33-24-16-26-35(101-33)99-28-29-100(36-27-17-25-34(102-36)98(4,5)6)92-84-74-64-55-46-41-37-38-40-44-50-43(38)49-45-39(37)42(46)51-54-53(45)65-59(49)66-60(50)68-61-52(44)62-56-47(40)48(41)57-63(55)73(74)83(91(92)99)79(69(56)57)82-72(62)71(61)81-87(78(68)77(66)85-75(65)76-67(54)70(58(51)64)80(84)88(96(100)105)86(76)93(85)103)95(94(104)89(81)90(82)99)106(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-29H,1-6H3;1H
InChIKeyKQMYBAZWWFUULZ-UHFFFAOYSA-N
XLogP22.97
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.42
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 119098880?
The IUPAC name of CID 119098880 (CID 119098880) is not available.
What is the SMILES notation for CID 119098880?
The canonical SMILES for CID 119098880 is CC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=P(c%12ccccc%12)(c%12ccccc%12)c%12ccccc%12)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1.F.
What is the InChIKey of CID 119098880?
The InChIKey is KQMYBAZWWFUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H41N2O3P.FH/c1-97(2,3)33-24-16-26-35(101-33)99-28-29-100(36-27-17-25-34(102-36)98(4,5)6)92-84-74-64-55-46-41-37-38-40-44-50-43(38)49-45-39(37)42(46)51-54-53(45)65-59(49)66-60(50)68-61-52(44)62-56-47(40)48(41)57-63(55)73(74)83(91(92)99)79(69(56)57)82-72(62)71(61)81-87(78(68)77(66)85-75(65)76-67(54)70(58(51)64)80(84)88(96(100)105)86(76)93(85)103)95(94(104)89(81)90(82)99)106(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-29H,1-6H3;1H.
What are the key properties of CID 119098880?
CID 119098880 has a molecular weight of 1369.42 g/mol, XLogP of 22.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098880 is sourced from PubChem (CID 119098880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).