benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)

C98H78 — CID 71338931

IUPACbenzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)
SMILESc1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C40H30.3C6H6/c2*1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38;3*1-2-4-6-5-3-1/h2*1-6,9-14,19-24H,7-8,15-18H2;3*1-6H/b2*35-33-,36-34-,39-37-,40-38-;;;
InChIKeySUIIASHNMNERDK-XWHHTIERSA-N
MW1255.70 g/mol
LogP25.52
Rot. Bonds

About benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)

benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) (PubChem CID 71338931) has the molecular formula C98H78 and a molecular weight of 1255.70 g/mol. Its IUPAC name is benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene).

Molecular Properties

Compound Namebenzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)
PubChem CID71338931
Molecular FormulaC98H78
Molecular Weight1255.70 g/mol
Exact Mass1254.61
IUPAC Namebenzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)
SMILESc1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C40H30.3C6H6/c2*1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38;3*1-2-4-6-5-3-1/h2*1-6,9-14,19-24H,7-8,15-18H2;3*1-6H/b2*35-33-,36-34-,39-37-,40-38-;;;
InChIKeySUIIASHNMNERDK-XWHHTIERSA-N
XLogP25.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.70
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)?
The IUPAC name of benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) (CID 71338931) is benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene).
What is the SMILES notation for benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)?
The canonical SMILES for benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) is c1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccc2c(c1)CC1=C(C2)c2cc3ccccc3cc2-c2cc3c(cc2-c2cc4ccccc4cc21)CCCC3.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)?
The InChIKey is SUIIASHNMNERDK-XWHHTIERSA-N. The full InChI is InChI=1S/2C40H30.3C6H6/c2*1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38;3*1-2-4-6-5-3-1/h2*1-6,9-14,19-24H,7-8,15-18H2;3*1-6H/b2*35-33-,36-34-,39-37-,40-38-;;;.
What are the key properties of benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene)?
benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) has a molecular weight of 1255.70 g/mol, XLogP of 25.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene) is sourced from PubChem (CID 71338931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).