CID 119098875

C100H41N2O3P — CID 119098875

IUPAC—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5ncccc5C(C)(C)C)C(=O)c5c6c(=O)c7c8c9c%10c(=P(c%11ccccc%11)(c%11ccccc%11)c%11ccccc%11)c(=O)c%11c2c2c%12c%13c3c4c3c5c4c5c6c7c6c7c8c8c9c9c(c%11%10)c2c2c%10c%12c%11c%12c%13c3c3c4c4c5c6c5c7c6c8c(c29)c2c%10c%11c7c(c3%12)c4c5c7c62)n1
InChIInChI=1S/C100H41N2O3P/c1-97(2,3)33-24-17-29-101-95(33)100-28-27-99(35-26-16-25-34(102-35)98(4,5)6)89-81-71-61-51-43-39-37-36-38-41-45-40(36)47-46(39)55(61)68-56(47)62-54(45)63-57-50(41)53-52-44(38)48-42(37)49(43)59-65-58(48)64(52)74-75-66(53)69(57)79(83-73(63)72(62)82(78(68)81)90(99)91(83)100)87(96(100)105)85(75)92(103)84(74)76(65)77-67(59)60(51)70(71)80-86(77)94(93(104)88(80)89)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
InChIKeyRVYVTQQIXJXMFC-UHFFFAOYSA-N
MW1349.41 g/mol
LogP22.82
Rot. Bonds5

About CID 119098875

CID 119098875 (PubChem CID 119098875) has the molecular formula C100H41N2O3P and a molecular weight of 1349.41 g/mol.

Molecular Properties

Compound NameCID 119098875
PubChem CID119098875
Molecular FormulaC100H41N2O3P
Molecular Weight1349.41 g/mol
Exact Mass1348.29
IUPAC Name—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5ncccc5C(C)(C)C)C(=O)c5c6c(=O)c7c8c9c%10c(=P(c%11ccccc%11)(c%11ccccc%11)c%11ccccc%11)c(=O)c%11c2c2c%12c%13c3c4c3c5c4c5c6c7c6c7c8c8c9c9c(c%11%10)c2c2c%10c%12c%11c%12c%13c3c3c4c4c5c6c5c7c6c8c(c29)c2c%10c%11c7c(c3%12)c4c5c7c62)n1
InChIInChI=1S/C100H41N2O3P/c1-97(2,3)33-24-17-29-101-95(33)100-28-27-99(35-26-16-25-34(102-35)98(4,5)6)89-81-71-61-51-43-39-37-36-38-41-45-40(36)47-46(39)55(61)68-56(47)62-54(45)63-57-50(41)53-52-44(38)48-42(37)49(43)59-65-58(48)64(52)74-75-66(53)69(57)79(83-73(63)72(62)82(78(68)81)90(99)91(83)100)87(96(100)105)85(75)92(103)84(74)76(65)77-67(59)60(51)70(71)80-86(77)94(93(104)88(80)89)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
InChIKeyRVYVTQQIXJXMFC-UHFFFAOYSA-N
XLogP22.82
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.41
LogP ≤ 522.82
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 119098875?
The IUPAC name of CID 119098875 (CID 119098875) is not available.
What is the SMILES notation for CID 119098875?
The canonical SMILES for CID 119098875 is CC(C)(C)c1cccc(C23C=CC4(c5ncccc5C(C)(C)C)C(=O)c5c6c(=O)c7c8c9c%10c(=P(c%11ccccc%11)(c%11ccccc%11)c%11ccccc%11)c(=O)c%11c2c2c%12c%13c3c4c3c5c4c5c6c7c6c7c8c8c9c9c(c%11%10)c2c2c%10c%12c%11c%12c%13c3c3c4c4c5c6c5c7c6c8c(c29)c2c%10c%11c7c(c3%12)c4c5c7c62)n1.
What is the InChIKey of CID 119098875?
The InChIKey is RVYVTQQIXJXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H41N2O3P/c1-97(2,3)33-24-17-29-101-95(33)100-28-27-99(35-26-16-25-34(102-35)98(4,5)6)89-81-71-61-51-43-39-37-36-38-41-45-40(36)47-46(39)55(61)68-56(47)62-54(45)63-57-50(41)53-52-44(38)48-42(37)49(43)59-65-58(48)64(52)74-75-66(53)69(57)79(83-73(63)72(62)82(78(68)81)90(99)91(83)100)87(96(100)105)85(75)92(103)84(74)76(65)77-67(59)60(51)70(71)80-86(77)94(93(104)88(80)89)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.
What are the key properties of CID 119098875?
CID 119098875 has a molecular weight of 1349.41 g/mol, XLogP of 22.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098875 is sourced from PubChem (CID 119098875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).