Carbon Black

C72H26O7S — CID 172866199

IUPAC—
SMILESO=C(O)c1cc2c(=O)c3cc4c(=O)c(=O)c5cc6c7c8c(cc9c%10c8c8c%11c%12c(c3c3c%13c%14c%15c%16c%17c%18c(cc%19oc%20ccc%21ccc%22cc%23cc1c(c23)c%14c%23c1c%22c%21c%20c(c%19%17)c%151)C1SCCC(C9)C1C%10C=%18C=8C%16C%12%13)c4c5c%117)CO6
InChIInChI=1S/C72H26O7S/c73-68-24-11-23(72(76)77)22-10-20-7-17-2-1-16-3-4-29-44-32(16)33(17)47-35(20)50-38(22)39(24)51-42-25(68)12-26-40-41-27(70(75)69(26)74)13-30-45-36-21(15-78-30)9-19-8-18-5-6-80-71-28-14-31(79-29)46-54-43(28)55-49(37(18)71)34(19)48(36)58-62(53(41)45)61(52(40)42)66-60(51)59(50)65(57(47)56(44)46)63(54)67(66)64(55)58/h1-4,7,9-14,18,37,49,66-67,71H,5-6,8,15H2,(H,76,77)
InChIKeyZBGANAZYHMVKTA-UHFFFAOYSA-N
MW1035.06 g/mol
LogP14.01
Rot. Bonds1

About Carbon Black

Carbon Black (PubChem CID 172866199) has the molecular formula C72H26O7S and a molecular weight of 1035.06 g/mol.

Molecular Properties

Compound NameCarbon Black
PubChem CID172866199
Molecular FormulaC72H26O7S
Molecular Weight1035.06 g/mol
Exact Mass1034.14
IUPAC Name—
SMILESO=C(O)c1cc2c(=O)c3cc4c(=O)c(=O)c5cc6c7c8c(cc9c%10c8c8c%11c%12c(c3c3c%13c%14c%15c%16c%17c%18c(cc%19oc%20ccc%21ccc%22cc%23cc1c(c23)c%14c%23c1c%22c%21c%20c(c%19%17)c%151)C1SCCC(C9)C1C%10C=%18C=8C%16C%12%13)c4c5c%117)CO6
InChIInChI=1S/C72H26O7S/c73-68-24-11-23(72(76)77)22-10-20-7-17-2-1-16-3-4-29-44-32(16)33(17)47-35(20)50-38(22)39(24)51-42-25(68)12-26-40-41-27(70(75)69(26)74)13-30-45-36-21(15-78-30)9-19-8-18-5-6-80-71-28-14-31(79-29)46-54-43(28)55-49(37(18)71)34(19)48(36)58-62(53(41)45)61(52(40)42)66-60(51)59(50)65(57(47)56(44)46)63(54)67(66)64(55)58/h1-4,7,9-14,18,37,49,66-67,71H,5-6,8,15H2,(H,76,77)
InChIKeyZBGANAZYHMVKTA-UHFFFAOYSA-N
XLogP14.01
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.06
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Carbon Black?
The IUPAC name of Carbon Black (CID 172866199) is not available.
What is the SMILES notation for Carbon Black?
The canonical SMILES for Carbon Black is O=C(O)c1cc2c(=O)c3cc4c(=O)c(=O)c5cc6c7c8c(cc9c%10c8c8c%11c%12c(c3c3c%13c%14c%15c%16c%17c%18c(cc%19oc%20ccc%21ccc%22cc%23cc1c(c23)c%14c%23c1c%22c%21c%20c(c%19%17)c%151)C1SCCC(C9)C1C%10C=%18C=8C%16C%12%13)c4c5c%117)CO6.
What is the InChIKey of Carbon Black?
The InChIKey is ZBGANAZYHMVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H26O7S/c73-68-24-11-23(72(76)77)22-10-20-7-17-2-1-16-3-4-29-44-32(16)33(17)47-35(20)50-38(22)39(24)51-42-25(68)12-26-40-41-27(70(75)69(26)74)13-30-45-36-21(15-78-30)9-19-8-18-5-6-80-71-28-14-31(79-29)46-54-43(28)55-49(37(18)71)34(19)48(36)58-62(53(41)45)61(52(40)42)66-60(51)59(50)65(57(47)56(44)46)63(54)67(66)64(55)58/h1-4,7,9-14,18,37,49,66-67,71H,5-6,8,15H2,(H,76,77).
What are the key properties of Carbon Black?
Carbon Black has a molecular weight of 1035.06 g/mol, XLogP of 14.01, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Carbon Black is sourced from PubChem (CID 172866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).