CID 158730536

C137H102N29OPRh4Si- — CID 158730536

IUPAC—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Rh+2].[Rh].[Rh].[Rh].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Rh/c1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;+2/p+1
InChIKeySGEQLHBPCKJZOS-UHFFFAOYSA-O
MW2641.21 g/mol
LogP25.97
Rot. Bonds14

About CID 158730536

CID 158730536 (PubChem CID 158730536) has the molecular formula C137H102N29OPRh4Si- and a molecular weight of 2641.21 g/mol.

Molecular Properties

Compound NameCID 158730536
PubChem CID158730536
Molecular FormulaC137H102N29OPRh4Si-
Molecular Weight2641.21 g/mol
Exact Mass2639.46
IUPAC Name—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Rh+2].[Rh].[Rh].[Rh].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Rh/c1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;+2/p+1
InChIKeySGEQLHBPCKJZOS-UHFFFAOYSA-O
XLogP25.97
TPSA222.99 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002641.21
LogP ≤ 525.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158730536?
The IUPAC name of CID 158730536 (CID 158730536) is not available.
What is the SMILES notation for CID 158730536?
The canonical SMILES for CID 158730536 is CN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Rh+2].[Rh].[Rh].[Rh].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1.
What is the InChIKey of CID 158730536?
The InChIKey is SGEQLHBPCKJZOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Rh/c1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;+2/p+1.
What are the key properties of CID 158730536?
CID 158730536 has a molecular weight of 2641.21 g/mol, XLogP of 25.97, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158730536 is sourced from PubChem (CID 158730536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).