CID 157270162

About CID 157270162

CID 157270162 (PubChem CID 157270162) has the molecular formula C164H124AlB2N12O3P2 and a molecular weight of 2421.43 g/mol.

Molecular Properties

Compound Name	CID 157270162
PubChem CID	157270162
Molecular Formula	C164H124AlB2N12O3P2
Molecular Weight	2421.43 g/mol
Exact Mass	2419.94
IUPAC Name	—
SMILES	C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChI	InChI=1S/C66H48N4.C44H32N2.C26H20N2.3C9H7NO.CH5BP.Al.BHNP/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;311-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;;1-2-3/h1-48H;1-32H;3-16H,1-2H3;31-6,11H;3H2,1H3;;3H/q;;;;;;;+3;/p-3
InChIKey	OANLINQQYKSFIP-UHFFFAOYSA-K
XLogP	45.14
TPSA	123.94 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	27
Heavy Atoms	184
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2421.43
LogP ≤ 5	45.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157270162?

The IUPAC name of CID 157270162 (CID 157270162) is not available.

What is the SMILES notation for CID 157270162?

The canonical SMILES for CID 157270162 is C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.

What is the InChIKey of CID 157270162?

The InChIKey is OANLINQQYKSFIP-UHFFFAOYSA-K. The full InChI is InChI=1S/C66H48N4.C44H32N2.C26H20N2.3C9H7NO.CH5BP.Al.BHNP/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;;1-2-3/h1-48H;1-32H;3-16H,1-2H3;3*1-6,11H;3H2,1H3;;3H/q;;;;;;;+3;/p-3.

What are the key properties of CID 157270162?

CID 157270162 has a molecular weight of 2421.43 g/mol, XLogP of 45.14, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157270162 is sourced from PubChem (CID 157270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).