CID 159363501

C166H122BN14OP — CID 159363501

IUPAC—

SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[H]/P=N/[B].c1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1

InChIInChI=1S/C54H36N4.C44H32N2.C38H26N4O.C30H27N3.BHNP/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;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;1-3-11-27(12-4-1)37-39-40-38(43-37)28-19-21-30(22-20-28)41(29-13-5-2-6-14-29)31-23-25-32(26-24-31)42-35-17-9-7-15-33(35)34-16-8-10-18-36(34)42;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-2-3/h1-36H;1-32H;1-26H;4-21H,1-3H3;3H

InChIKeyOZYNUQKDUMYGQE-UHFFFAOYSA-N

MW2370.68 g/mol

LogP44.98

Rot. Bonds23

About CID 159363501

CID 159363501 (PubChem CID 159363501) has the molecular formula C166H122BN14OP and a molecular weight of 2370.68 g/mol.

Molecular Properties

Compound Name	CID 159363501
PubChem CID	159363501
Molecular Formula	C166H122BN14OP
Molecular Weight	2370.68 g/mol
Exact Mass	2368.98
IUPAC Name	—
SMILES	CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[H]/P=N/[B].c1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChI	InChI=1S/C54H36N4.C44H32N2.C38H26N4O.C30H27N3.BHNP/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;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;1-3-11-27(12-4-1)37-39-40-38(43-37)28-19-21-30(22-20-28)41(29-13-5-2-6-14-29)31-23-25-32(26-24-31)42-35-17-9-7-15-33(35)34-16-8-10-18-36(34)42;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-2-3/h1-36H;1-32H;1-26H;4-21H,1-3H3;3H
InChIKey	OZYNUQKDUMYGQE-UHFFFAOYSA-N
XLogP	44.98
TPSA	114.67 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	183
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2370.68
LogP ≤ 5	44.98
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159363501?

The IUPAC name of CID 159363501 (CID 159363501) is not available.

What is the SMILES notation for CID 159363501?

The canonical SMILES for CID 159363501 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[H]/P=N/[B].c1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 159363501?

The InChIKey is OZYNUQKDUMYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4.C44H32N2.C38H26N4O.C30H27N3.BHNP/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;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;1-3-11-27(12-4-1)37-39-40-38(43-37)28-19-21-30(22-20-28)41(29-13-5-2-6-14-29)31-23-25-32(26-24-31)42-35-17-9-7-15-33(35)34-16-8-10-18-36(34)42;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-2-3/h1-36H;1-32H;1-26H;4-21H,1-3H3;3H.

What are the key properties of CID 159363501?

CID 159363501 has a molecular weight of 2370.68 g/mol, XLogP of 44.98, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159363501 is sourced from PubChem (CID 159363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).