CID 160704822

C202H125B5O10S5 — CID 160704822

IUPAC—

SMILESOB(O)c1c(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)c2ccccc2c2c1sc1ccccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc12

InChIInChI=1S/2C48H31BO2S.C42H27BO2S.2C32H18BO2S/c50-49(51)47-45(37-22-9-10-23-38(37)46-40-24-11-12-25-42(40)52-48(46)47)34-19-13-18-32(28-34)33-26-27-39-41(29-33)44(31-16-5-2-6-17-31)36-21-8-7-20-35(36)43(39)30-14-3-1-4-15-30;50-49(51)47-45(37-19-9-10-20-38(37)46-40-21-11-12-22-42(40)52-48(46)47)33-25-23-30(24-26-33)34-27-28-39-41(29-34)44(32-15-5-2-6-16-32)36-18-8-7-17-35(36)43(39)31-13-3-1-4-14-31;44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26;34-33-35-27-16-21-4-1-2-7-25(21)31-26-13-12-20(17-28(26)36-32(27)31)24-14-22-10-8-18-5-3-6-19-9-11-23(15-24)30(22)29(18)19;34-33-35-27-16-21-4-1-2-7-24(21)31-26-15-12-22(17-28(26)36-32(27)31)23-13-10-20-9-8-18-5-3-6-19-11-14-25(23)30(20)29(18)19/h2*1-29,50-51H;1-25,44-45H;2*1-17,34H

InChIKeyJIMQCSNTRCWEAC-UHFFFAOYSA-N

MW2926.61 g/mol

LogP51.27

Rot. Bonds20

About CID 160704822

CID 160704822 (PubChem CID 160704822) has the molecular formula C202H125B5O10S5 and a molecular weight of 2926.61 g/mol.

Molecular Properties

Compound Name	CID 160704822
PubChem CID	160704822
Molecular Formula	C202H125B5O10S5
Molecular Weight	2926.61 g/mol
Exact Mass	2924.83
IUPAC Name	—
SMILES	OB(O)c1c(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)c2ccccc2c2c1sc1ccccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc12
InChI	InChI=1S/2C48H31BO2S.C42H27BO2S.2C32H18BO2S/c50-49(51)47-45(37-22-9-10-23-38(37)46-40-24-11-12-25-42(40)52-48(46)47)34-19-13-18-32(28-34)33-26-27-39-41(29-33)44(31-16-5-2-6-17-31)36-21-8-7-20-35(36)43(39)30-14-3-1-4-15-30;50-49(51)47-45(37-19-9-10-20-38(37)46-40-21-11-12-22-42(40)52-48(46)47)33-25-23-30(24-26-33)34-27-28-39-41(29-34)44(32-15-5-2-6-16-32)36-18-8-7-17-35(36)43(39)31-13-3-1-4-14-31;44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26;34-33-35-27-16-21-4-1-2-7-25(21)31-26-13-12-20(17-28(26)36-32(27)31)24-14-22-10-8-18-5-3-6-19-9-11-23(15-24)30(22)29(18)19;34-33-35-27-16-21-4-1-2-7-24(21)31-26-15-12-22(17-28(26)36-32(27)31)23-13-10-20-9-8-18-5-3-6-19-11-14-25(23)30(20)29(18)19/h21-29,50-51H;1-25,44-45H;21-17,34H
InChIKey	JIMQCSNTRCWEAC-UHFFFAOYSA-N
XLogP	51.27
TPSA	180.30 Å²
H-Bond Donors	8
H-Bond Acceptors	15
Rotatable Bonds	20
Heavy Atoms	222
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2926.61
LogP ≤ 5	51.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160704822?

The IUPAC name of CID 160704822 (CID 160704822) is not available.

What is the SMILES notation for CID 160704822?

The canonical SMILES for CID 160704822 is OB(O)c1c(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1sc1ccccc12.OB(O)c1c(-c2cccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)c2)c2ccccc2c2c1sc1ccccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc12.O[B]Oc1cc2ccccc2c2c1sc1cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc12.

What is the InChIKey of CID 160704822?

The InChIKey is JIMQCSNTRCWEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H31BO2S.C42H27BO2S.2C32H18BO2S/c50-49(51)47-45(37-22-9-10-23-38(37)46-40-24-11-12-25-42(40)52-48(46)47)34-19-13-18-32(28-34)33-26-27-39-41(29-33)44(31-16-5-2-6-17-31)36-21-8-7-20-35(36)43(39)30-14-3-1-4-15-30;50-49(51)47-45(37-19-9-10-20-38(37)46-40-21-11-12-22-42(40)52-48(46)47)33-25-23-30(24-26-33)34-27-28-39-41(29-34)44(32-15-5-2-6-16-32)36-18-8-7-17-35(36)43(39)31-13-3-1-4-14-31;44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26;34-33-35-27-16-21-4-1-2-7-25(21)31-26-13-12-20(17-28(26)36-32(27)31)24-14-22-10-8-18-5-3-6-19-9-11-23(15-24)30(22)29(18)19;34-33-35-27-16-21-4-1-2-7-24(21)31-26-15-12-22(17-28(26)36-32(27)31)23-13-10-20-9-8-18-5-3-6-19-11-14-25(23)30(20)29(18)19/h2*1-29,50-51H;1-25,44-45H;2*1-17,34H.

What are the key properties of CID 160704822?

CID 160704822 has a molecular weight of 2926.61 g/mol, XLogP of 51.27, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160704822 is sourced from PubChem (CID 160704822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).