CID 90733533

C111H113N10P — CID 90733533

IUPAC—
SMILESCC(C)c1ccc(N2[CH-][n+]3c(-c4ccccc4)cccc3C2c2ccccc2)cc1.Cc1cc(C)c(N2[CH-][n+]3c(C)cccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2c2ccccc2)c(C)c1
InChIInChI=1S/C28H27N2P.C28H26N2.C22H22N2.C17H20N2.C16H18N2/c1-21-18-22(2)27(23(3)19-21)30-20-29-17-11-10-16-26(29)28(30)31(24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-21(2)22-16-18-25(19-17-22)29-20-30-26(23-10-5-3-6-11-23)14-9-15-27(30)28(29)24-12-7-4-8-13-24;1-16-13-17(2)21(18(3)14-16)24-15-23-12-8-7-11-20(23)22(24)19-9-5-4-6-10-19;1-12-8-13(2)17(14(3)9-12)18-10-16-7-5-6-15(4)19(16)11-18;1-12-8-13(2)16(14(3)9-12)18-10-15-6-4-5-7-17(15)11-18/h4-20,28H,1-3H3;3-21,28H,1-2H3;4-15,22H,1-3H3;5-9,11H,10H2,1-4H3;4-9,11H,10H2,1-3H3
InChIKeyUGYYNSMPQGUYNB-UHFFFAOYSA-N
MW1618.17 g/mol
LogP22.42
Rot. Bonds12

About CID 90733533

CID 90733533 (PubChem CID 90733533) has the molecular formula C111H113N10P and a molecular weight of 1618.17 g/mol.

Molecular Properties

Compound NameCID 90733533
PubChem CID90733533
Molecular FormulaC111H113N10P
Molecular Weight1618.17 g/mol
Exact Mass1616.89
IUPAC Name—
SMILESCC(C)c1ccc(N2[CH-][n+]3c(-c4ccccc4)cccc3C2c2ccccc2)cc1.Cc1cc(C)c(N2[CH-][n+]3c(C)cccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2c2ccccc2)c(C)c1
InChIInChI=1S/C28H27N2P.C28H26N2.C22H22N2.C17H20N2.C16H18N2/c1-21-18-22(2)27(23(3)19-21)30-20-29-17-11-10-16-26(29)28(30)31(24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-21(2)22-16-18-25(19-17-22)29-20-30-26(23-10-5-3-6-11-23)14-9-15-27(30)28(29)24-12-7-4-8-13-24;1-16-13-17(2)21(18(3)14-16)24-15-23-12-8-7-11-20(23)22(24)19-9-5-4-6-10-19;1-12-8-13(2)17(14(3)9-12)18-10-16-7-5-6-15(4)19(16)11-18;1-12-8-13(2)16(14(3)9-12)18-10-15-6-4-5-7-17(15)11-18/h4-20,28H,1-3H3;3-21,28H,1-2H3;4-15,22H,1-3H3;5-9,11H,10H2,1-4H3;4-9,11H,10H2,1-3H3
InChIKeyUGYYNSMPQGUYNB-UHFFFAOYSA-N
XLogP22.42
TPSA35.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001618.17
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90733533?
The IUPAC name of CID 90733533 (CID 90733533) is not available.
What is the SMILES notation for CID 90733533?
The canonical SMILES for CID 90733533 is CC(C)c1ccc(N2[CH-][n+]3c(-c4ccccc4)cccc3C2c2ccccc2)cc1.Cc1cc(C)c(N2[CH-][n+]3c(C)cccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2c2ccccc2)c(C)c1.
What is the InChIKey of CID 90733533?
The InChIKey is UGYYNSMPQGUYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2P.C28H26N2.C22H22N2.C17H20N2.C16H18N2/c1-21-18-22(2)27(23(3)19-21)30-20-29-17-11-10-16-26(29)28(30)31(24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-21(2)22-16-18-25(19-17-22)29-20-30-26(23-10-5-3-6-11-23)14-9-15-27(30)28(29)24-12-7-4-8-13-24;1-16-13-17(2)21(18(3)14-16)24-15-23-12-8-7-11-20(23)22(24)19-9-5-4-6-10-19;1-12-8-13(2)17(14(3)9-12)18-10-16-7-5-6-15(4)19(16)11-18;1-12-8-13(2)16(14(3)9-12)18-10-15-6-4-5-7-17(15)11-18/h4-20,28H,1-3H3;3-21,28H,1-2H3;4-15,22H,1-3H3;5-9,11H,10H2,1-4H3;4-9,11H,10H2,1-3H3.
What are the key properties of CID 90733533?
CID 90733533 has a molecular weight of 1618.17 g/mol, XLogP of 22.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90733533 is sourced from PubChem (CID 90733533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).