CID 157290129

C211H176BiN21O3P3 — CID 157290129

IUPAC—
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c(C#N)nc21.O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.[3H]P.[BiH2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H46N2.C45H30N6.C36H28O3P2.C36H44.C30H20N2.C18H3N11.Bi.H3P.2H/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-7-8(2-19)25-14-13(24-7)15-17(28-10(4-21)9(3-20)26-15)18-16(14)27-11(5-22)12(6-23)29-18;;;;/h8-31H,5-7,32-33H2,1-4H3;1-30H;1-28H;13-20H,1-12H3;1-20H;1H3;;1H3;;/i;;;;;;;1T;;
InChIKeyXJJUKAQGIDRGKK-BQOCSBGJSA-N
MW3357.78 g/mol
LogP49.71
Rot. Bonds24

About CID 157290129

CID 157290129 (PubChem CID 157290129) has the molecular formula C211H176BiN21O3P3 and a molecular weight of 3357.78 g/mol.

Molecular Properties

Compound NameCID 157290129
PubChem CID157290129
Molecular FormulaC211H176BiN21O3P3
Molecular Weight3357.78 g/mol
Exact Mass3355.34
IUPAC Name—
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c(C#N)nc21.O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.[3H]P.[BiH2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H46N2.C45H30N6.C36H28O3P2.C36H44.C30H20N2.C18H3N11.Bi.H3P.2H/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-7-8(2-19)25-14-13(24-7)15-17(28-10(4-21)9(3-20)26-15)18-16(14)27-11(5-22)12(6-23)29-18;;;;/h8-31H,5-7,32-33H2,1-4H3;1-30H;1-28H;13-20H,1-12H3;1-20H;1H3;;1H3;;/i;;;;;;;1T;;
InChIKeyXJJUKAQGIDRGKK-BQOCSBGJSA-N
XLogP49.71
TPSA309.46 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003357.78
LogP ≤ 549.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 157290129?
The IUPAC name of CID 157290129 (CID 157290129) is not available.
What is the SMILES notation for CID 157290129?
The canonical SMILES for CID 157290129 is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c(C#N)nc21.O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.[3H]P.[BiH2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of CID 157290129?
The InChIKey is XJJUKAQGIDRGKK-BQOCSBGJSA-N. The full InChI is InChI=1S/C46H46N2.C45H30N6.C36H28O3P2.C36H44.C30H20N2.C18H3N11.Bi.H3P.2H/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-7-8(2-19)25-14-13(24-7)15-17(28-10(4-21)9(3-20)26-15)18-16(14)27-11(5-22)12(6-23)29-18;;;;/h8-31H,5-7,32-33H2,1-4H3;1-30H;1-28H;13-20H,1-12H3;1-20H;1H3;;1H3;;/i;;;;;;;1T;;.
What are the key properties of CID 157290129?
CID 157290129 has a molecular weight of 3357.78 g/mol, XLogP of 49.71, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157290129 is sourced from PubChem (CID 157290129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).