CID 159011443

C199H173BrN20PdPt — CID 159011443

IUPAC—

SMILESBrc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2ccccc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.[Pd+2].[Pt+2]

InChIInChI=1S/C49H41N5.2C49H39N5.C32H31N3.C17H11BrN2.3CH4.Pd.Pt/c3*1-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;1-30(2)19-11-7-8-15-25(19)34-26-18-27-24(17-23(26)30)32(5,6)21-13-9-12-20-28(21)35(27)29-22(31(20,3)4)14-10-16-33-29;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;;;;;/h7-29H,1-6H3;2*7-26,28H,1-6H3;7-18,34H,1-6H3;1-11H;3*1H4;;/q;2*-2;;;;;;2*+2

InChIKeyLAROIPMSECKYRQ-UHFFFAOYSA-N

MW3226.11 g/mol

LogP51.55

Rot. Bonds7

About CID 159011443

CID 159011443 (PubChem CID 159011443) has the molecular formula C199H173BrN20PdPt and a molecular weight of 3226.11 g/mol.

Molecular Properties

Compound Name	CID 159011443
PubChem CID	159011443
Molecular Formula	C199H173BrN20PdPt
Molecular Weight	3226.11 g/mol
Exact Mass	3222.20
IUPAC Name	—
SMILES	Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2ccccc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.[Pd+2].[Pt+2]
InChI	InChI=1S/C49H41N5.2C49H39N5.C32H31N3.C17H11BrN2.3CH4.Pd.Pt/c31-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;1-30(2)19-11-7-8-15-25(19)34-26-18-27-24(17-23(26)30)32(5,6)21-13-9-12-20-28(21)35(27)29-22(31(20,3)4)14-10-16-33-29;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;;;;;/h7-29H,1-6H3;27-26,28H,1-6H3;7-18,34H,1-6H3;1-11H;31H4;;/q;2-2;;;;;;2*+2
InChIKey	LAROIPMSECKYRQ-UHFFFAOYSA-N
XLogP	51.55
TPSA	157.55 Å²
H-Bond Donors	1
H-Bond Acceptors	20
Rotatable Bonds	7
Heavy Atoms	222
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3226.11
LogP ≤ 5	51.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159011443?

The IUPAC name of CID 159011443 (CID 159011443) is not available.

What is the SMILES notation for CID 159011443?

The canonical SMILES for CID 159011443 is Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2ccccc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.[Pd+2].[Pt+2].

What is the InChIKey of CID 159011443?

The InChIKey is LAROIPMSECKYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N5.2C49H39N5.C32H31N3.C17H11BrN2.3CH4.Pd.Pt/c3*1-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;1-30(2)19-11-7-8-15-25(19)34-26-18-27-24(17-23(26)30)32(5,6)21-13-9-12-20-28(21)35(27)29-22(31(20,3)4)14-10-16-33-29;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;;;;;/h7-29H,1-6H3;2*7-26,28H,1-6H3;7-18,34H,1-6H3;1-11H;3*1H4;;/q;2*-2;;;;;;2*+2.

What are the key properties of CID 159011443?

CID 159011443 has a molecular weight of 3226.11 g/mol, XLogP of 51.55, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159011443 is sourced from PubChem (CID 159011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).