heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene

C72H40 — CID 164669270

IUPACheptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
SMILESc1cc2c3ccc4c5ccc(cc5ccc24)-c2ccc4c(ccc5c6ccc(cc6ccc45)-c4ccc5c(ccc6c7ccc(cc7ccc56)-c5ccc6c(ccc7c8ccc(cc8ccc67)-c1c3)c5)c4)c2
InChIInChI=1S/C72H40/c1-17-57-49-9-26-66-59-19-3-43(35-51(59)10-25-65(57)66)44-5-21-61-53(36-44)13-29-70-63-23-7-47(39-55(63)14-30-69(61)70)48-8-24-64-56(40-48)16-32-71-62-22-6-46(38-54(62)15-31-72(64)71)45-4-20-60-52(37-45)12-28-67-58-18-2-42(41(1)33-49)34-50(58)11-27-68(60)67/h1-40H/b42-41-,44-43-,46-45+,48-47+
InChIKeyGQHCMWUYSWHLQK-BJHKTZTASA-N
MW905.11 g/mol
LogP20.51
Rot. Bonds

About heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene

heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene (PubChem CID 164669270) has the molecular formula C72H40 and a molecular weight of 905.11 g/mol. Its IUPAC name is heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene.

Molecular Properties

Compound Nameheptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
PubChem CID164669270
Molecular FormulaC72H40
Molecular Weight905.11 g/mol
Exact Mass904.31
IUPAC Nameheptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
SMILESc1cc2c3ccc4c5ccc(cc5ccc24)-c2ccc4c(ccc5c6ccc(cc6ccc45)-c4ccc5c(ccc6c7ccc(cc7ccc56)-c5ccc6c(ccc7c8ccc(cc8ccc67)-c1c3)c5)c4)c2
InChIInChI=1S/C72H40/c1-17-57-49-9-26-66-59-19-3-43(35-51(59)10-25-65(57)66)44-5-21-61-53(36-44)13-29-70-63-23-7-47(39-55(63)14-30-69(61)70)48-8-24-64-56(40-48)16-32-71-62-22-6-46(38-54(62)15-31-72(64)71)45-4-20-60-52(37-45)12-28-67-58-18-2-42(41(1)33-49)34-50(58)11-27-68(60)67/h1-40H/b42-41-,44-43-,46-45+,48-47+
InChIKeyGQHCMWUYSWHLQK-BJHKTZTASA-N
XLogP20.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene?
The IUPAC name of heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene (CID 164669270) is heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene.
What is the SMILES notation for heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene?
The canonical SMILES for heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene is c1cc2c3ccc4c5ccc(cc5ccc24)-c2ccc4c(ccc5c6ccc(cc6ccc45)-c4ccc5c(ccc6c7ccc(cc7ccc56)-c5ccc6c(ccc7c8ccc(cc8ccc67)-c1c3)c5)c4)c2.
What is the InChIKey of heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene?
The InChIKey is GQHCMWUYSWHLQK-BJHKTZTASA-N. The full InChI is InChI=1S/C72H40/c1-17-57-49-9-26-66-59-19-3-43(35-51(59)10-25-65(57)66)44-5-21-61-53(36-44)13-29-70-63-23-7-47(39-55(63)14-30-69(61)70)48-8-24-64-56(40-48)16-32-71-62-22-6-46(38-54(62)15-31-72(64)71)45-4-20-60-52(37-45)12-28-67-58-18-2-42(41(1)33-49)34-50(58)11-27-68(60)67/h1-40H/b42-41-,44-43-,46-45+,48-47+.
What are the key properties of heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene?
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene has a molecular weight of 905.11 g/mol, XLogP of 20.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene is sourced from PubChem (CID 164669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).