CID 163640827

C232H146Cl2 — CID 163640827

IUPAC—

SMILESClc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cc3ccccc3c3cccc-4c23)cc1-c1cc2ccccc2c2ccccc12.Clc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c2c-4cc2ccccc23)cc1-c1cc2ccccc2c2ccccc12.[2H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cc4ccccc4c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1

InChIInChI=1S/2C58H33Cl.2C58H32.8H2/c59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)58-51-32-37-19-8-10-21-40(37)44-24-13-25-46(55(44)51)57(58)54(56(45)47)35-16-5-2-6-17-35;59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)57-46-25-13-24-44-40-21-10-8-19-37(40)32-51(55(44)46)58(57)54(56(45)47)35-16-5-2-6-17-35;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)57-45-24-12-22-42-39-20-10-8-18-36(39)31-51(55(42)45)58(52)57;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)58-51-31-36-18-8-10-20-39(36)42-22-12-24-45(55(42)51)57(52)58;;;;;;;;/h2*1-33H;2*1-32H;8*1H/i;;;;1+1D;1+1;;;;;;

InChIKeyIECYNWOZKIYOSA-FUYSOVBISA-N

MW3007.64 g/mol

LogP68.87

Rot. Bonds10

About CID 163640827

CID 163640827 (PubChem CID 163640827) has the molecular formula C232H146Cl2 and a molecular weight of 3007.64 g/mol.

Molecular Properties

Compound Name	CID 163640827
PubChem CID	163640827
Molecular Formula	C232H146Cl2
Molecular Weight	3007.64 g/mol
Exact Mass	3004.10
IUPAC Name	—
SMILES	Clc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cc3ccccc3c3cccc-4c23)cc1-c1cc2ccccc2c2ccccc12.Clc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c2c-4cc2ccccc23)cc1-c1cc2ccccc2c2ccccc12.[2H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cc4ccccc4c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1
InChI	InChI=1S/2C58H33Cl.2C58H32.8H2/c59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)58-51-32-37-19-8-10-21-40(37)44-24-13-25-46(55(44)51)57(58)54(56(45)47)35-16-5-2-6-17-35;59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)57-46-25-13-24-44-40-21-10-8-19-37(40)32-51(55(44)46)58(57)54(56(45)47)35-16-5-2-6-17-35;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)57-45-24-12-22-42-39-20-10-8-18-36(39)31-51(55(42)45)58(52)57;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)58-51-31-36-18-8-10-20-39(36)42-22-12-24-45(55(42)51)57(52)58;;;;;;;;/h21-33H;21-32H;8*1H/i;;;;1+1D;1+1;;;;;;
InChIKey	IECYNWOZKIYOSA-FUYSOVBISA-N
XLogP	68.87
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	10
Heavy Atoms	234
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3007.64
LogP ≤ 5	68.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163640827?

The IUPAC name of CID 163640827 (CID 163640827) is not available.

What is the SMILES notation for CID 163640827?

The canonical SMILES for CID 163640827 is Clc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cc3ccccc3c3cccc-4c23)cc1-c1cc2ccccc2c2ccccc12.Clc1cc2c(ccc3c2ccc2c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c2c-4cc2ccccc23)cc1-c1cc2ccccc2c2ccccc12.[2H][2H].[H][2H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cc4ccccc4c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cccc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1.

What is the InChIKey of CID 163640827?

The InChIKey is IECYNWOZKIYOSA-FUYSOVBISA-N. The full InChI is InChI=1S/2C58H33Cl.2C58H32.8H2/c59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)58-51-32-37-19-8-10-21-40(37)44-24-13-25-46(55(44)51)57(58)54(56(45)47)35-16-5-2-6-17-35;59-52-33-48-38(31-50(52)49-30-36-18-7-9-20-39(36)41-22-11-12-23-42(41)49)26-27-45-43(48)28-29-47-53(34-14-3-1-4-15-34)57-46-25-13-24-44-40-21-10-8-19-37(40)32-51(55(44)46)58(57)54(56(45)47)35-16-5-2-6-17-35;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)57-45-24-12-22-42-39-20-10-8-18-36(39)31-51(55(42)45)58(52)57;1-3-13-33(14-4-1)52-46-28-27-40-44(26-25-37-29-48-49(32-47(37)40)43-23-11-21-41-38-19-9-7-17-35(38)30-50(48)54(41)43)56(46)53(34-15-5-2-6-16-34)58-51-31-36-18-8-10-20-39(36)42-22-12-24-45(55(42)51)57(52)58;;;;;;;;/h2*1-33H;2*1-32H;8*1H/i;;;;1+1D;1+1;;;;;;.

What are the key properties of CID 163640827?

CID 163640827 has a molecular weight of 3007.64 g/mol, XLogP of 68.87, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163640827 is sourced from PubChem (CID 163640827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).