CID 158110256

C177H135BBiN6P2V — CID 158110256

IUPAC—

SMILESCc1ccc(/C(=C/c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3ccccc32)c1.[2H]P.[B]CP.[BiH2].[V]

InChIInChI=1S/C67H46N2.C41H32.C37H26N2.C31H22N2.CH4BP.Bi.H3P.V.2H/c1-45-34-43-61-57(44-45)56-30-16-19-33-60(56)69(61)53-41-37-51(38-42-53)67-64(48-24-10-4-11-25-48)62(46-20-6-2-7-21-46)66(63(47-22-8-3-9-23-47)65(67)49-26-12-5-13-27-49)50-35-39-52(40-36-50)68-58-31-17-14-28-54(58)55-29-15-18-32-59(55)68;1-31-17-23-39(24-18-31)41(38-15-9-4-10-16-38)30-33-21-27-35(28-22-33)34-25-19-32(20-26-34)29-40(36-11-5-2-6-12-36)37-13-7-3-8-14-37;1-25-14-23-37-33(24-25)32-10-4-7-13-36(32)39(37)29-21-17-27(18-22-29)26-15-19-28(20-16-26)38-34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-21-17-18-31-27(19-21)26-13-4-7-16-30(26)33(31)23-10-8-9-22(20-23)32-28-14-5-2-11-24(28)25-12-3-6-15-29(25)32;2-1-3;;;;;/h2-44H,1H3;2-30H,1H3;2-24H,1H3;2-20H,1H3;1,3H2;;1H3;;;/b;41-30+;;;;;;;;/i;;;;;;1D;;;

InChIKeyOUYYNRXGHPWXFW-RKTJWUKRSA-N

MW2679.76 g/mol

LogP46.20

Rot. Bonds20

About CID 158110256

CID 158110256 (PubChem CID 158110256) has the molecular formula C177H135BBiN6P2V and a molecular weight of 2679.76 g/mol.

Molecular Properties

Compound Name	CID 158110256
PubChem CID	158110256
Molecular Formula	C177H135BBiN6P2V
Molecular Weight	2679.76 g/mol
Exact Mass	2677.96
IUPAC Name	—
SMILES	Cc1ccc(/C(=C/c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3ccccc32)c1.[2H]P.[B]CP.[BiH2].[V]
InChI	InChI=1S/C67H46N2.C41H32.C37H26N2.C31H22N2.CH4BP.Bi.H3P.V.2H/c1-45-34-43-61-57(44-45)56-30-16-19-33-60(56)69(61)53-41-37-51(38-42-53)67-64(48-24-10-4-11-25-48)62(46-20-6-2-7-21-46)66(63(47-22-8-3-9-23-47)65(67)49-26-12-5-13-27-49)50-35-39-52(40-36-50)68-58-31-17-14-28-54(58)55-29-15-18-32-59(55)68;1-31-17-23-39(24-18-31)41(38-15-9-4-10-16-38)30-33-21-27-35(28-22-33)34-25-19-32(20-26-34)29-40(36-11-5-2-6-12-36)37-13-7-3-8-14-37;1-25-14-23-37-33(24-25)32-10-4-7-13-36(32)39(37)29-21-17-27(18-22-29)26-15-19-28(20-16-26)38-34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-21-17-18-31-27(19-21)26-13-4-7-16-30(26)33(31)23-10-8-9-22(20-23)32-28-14-5-2-11-24(28)25-12-3-6-15-29(25)32;2-1-3;;;;;/h2-44H,1H3;2-30H,1H3;2-24H,1H3;2-20H,1H3;1,3H2;;1H3;;;/b;41-30+;;;;;;;;/i;;;;;;1D;;;
InChIKey	OUYYNRXGHPWXFW-RKTJWUKRSA-N
XLogP	46.20
TPSA	29.58 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	20
Heavy Atoms	188
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2679.76
LogP ≤ 5	46.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158110256?

The IUPAC name of CID 158110256 (CID 158110256) is not available.

What is the SMILES notation for CID 158110256?

The canonical SMILES for CID 158110256 is Cc1ccc(/C(=C/c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3ccccc32)c1.[2H]P.[B]CP.[BiH2].[V].

What is the InChIKey of CID 158110256?

The InChIKey is OUYYNRXGHPWXFW-RKTJWUKRSA-N. The full InChI is InChI=1S/C67H46N2.C41H32.C37H26N2.C31H22N2.CH4BP.Bi.H3P.V.2H/c1-45-34-43-61-57(44-45)56-30-16-19-33-60(56)69(61)53-41-37-51(38-42-53)67-64(48-24-10-4-11-25-48)62(46-20-6-2-7-21-46)66(63(47-22-8-3-9-23-47)65(67)49-26-12-5-13-27-49)50-35-39-52(40-36-50)68-58-31-17-14-28-54(58)55-29-15-18-32-59(55)68;1-31-17-23-39(24-18-31)41(38-15-9-4-10-16-38)30-33-21-27-35(28-22-33)34-25-19-32(20-26-34)29-40(36-11-5-2-6-12-36)37-13-7-3-8-14-37;1-25-14-23-37-33(24-25)32-10-4-7-13-36(32)39(37)29-21-17-27(18-22-29)26-15-19-28(20-16-26)38-34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-21-17-18-31-27(19-21)26-13-4-7-16-30(26)33(31)23-10-8-9-22(20-23)32-28-14-5-2-11-24(28)25-12-3-6-15-29(25)32;2-1-3;;;;;/h2-44H,1H3;2-30H,1H3;2-24H,1H3;2-20H,1H3;1,3H2;;1H3;;;/b;41-30+;;;;;;;;/i;;;;;;1D;;;.

What are the key properties of CID 158110256?

CID 158110256 has a molecular weight of 2679.76 g/mol, XLogP of 46.20, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158110256 is sourced from PubChem (CID 158110256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).