2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene

C76H70 — CID 91181264

IUPAC2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene
SMILESC1=CC(c2cc3c4c(c5c6c(cc(C7=CCCC8=C7CCC7=C8CCC=C7)cc6c4c2)=CC(C2C=CC=C4C6=C(C=CCC6)CCC42)C5)CC(C2=CCCC4=C2CCC2=C4CCC=C2)C=3)C2C=CC3=C(CCC=C3)C2=C1
InChIInChI=1S/C76H70/c1-5-17-55-45(13-1)29-33-67-59(21-9-25-63(55)67)49-37-53-38-50(60-22-10-26-64-56-18-6-2-14-46(56)30-34-68(60)64)43-73-74-44-52(62-24-12-28-66-58-20-8-4-16-48(58)32-36-70(62)66)40-54-39-51(42-72(76(54)74)71(41-49)75(53)73)61-23-11-27-65-57-19-7-3-15-47(57)31-35-69(61)65/h1-4,9,12-16,21-25,28-29,33,37-42,50,52,59,62,67,70H,5-8,10-11,17-20,26-27,30-32,34-36,43-44H2
InChIKeyOPUQZDUVMZYRTM-UHFFFAOYSA-N
MW983.40 g/mol
LogP17.85
Rot. Bonds4

About 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene

2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene (PubChem CID 91181264) has the molecular formula C76H70 and a molecular weight of 983.40 g/mol. Its IUPAC name is 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene.

Molecular Properties

Compound Name2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene
PubChem CID91181264
Molecular FormulaC76H70
Molecular Weight983.40 g/mol
Exact Mass982.55
IUPAC Name2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene
SMILESC1=CC(c2cc3c4c(c5c6c(cc(C7=CCCC8=C7CCC7=C8CCC=C7)cc6c4c2)=CC(C2C=CC=C4C6=C(C=CCC6)CCC42)C5)CC(C2=CCCC4=C2CCC2=C4CCC=C2)C=3)C2C=CC3=C(CCC=C3)C2=C1
InChIInChI=1S/C76H70/c1-5-17-55-45(13-1)29-33-67-59(21-9-25-63(55)67)49-37-53-38-50(60-22-10-26-64-56-18-6-2-14-46(56)30-34-68(60)64)43-73-74-44-52(62-24-12-28-66-58-20-8-4-16-48(58)32-36-70(62)66)40-54-39-51(42-72(76(54)74)71(41-49)75(53)73)61-23-11-27-65-57-19-7-3-15-47(57)31-35-69(61)65/h1-4,9,12-16,21-25,28-29,33,37-42,50,52,59,62,67,70H,5-8,10-11,17-20,26-27,30-32,34-36,43-44H2
InChIKeyOPUQZDUVMZYRTM-UHFFFAOYSA-N
XLogP17.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.40
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene?
The IUPAC name of 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene (CID 91181264) is 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene.
What is the SMILES notation for 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene?
The canonical SMILES for 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene is C1=CC(c2cc3c4c(c5c6c(cc(C7=CCCC8=C7CCC7=C8CCC=C7)cc6c4c2)=CC(C2C=CC=C4C6=C(C=CCC6)CCC42)C5)CC(C2=CCCC4=C2CCC2=C4CCC=C2)C=3)C2C=CC3=C(CCC=C3)C2=C1.
What is the InChIKey of 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene?
The InChIKey is OPUQZDUVMZYRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70/c1-5-17-55-45(13-1)29-33-67-59(21-9-25-63(55)67)49-37-53-38-50(60-22-10-26-64-56-18-6-2-14-46(56)30-34-68(60)64)43-73-74-44-52(62-24-12-28-66-58-20-8-4-16-48(58)32-36-70(62)66)40-54-39-51(42-72(76(54)74)71(41-49)75(53)73)61-23-11-27-65-57-19-7-3-15-47(57)31-35-69(61)65/h1-4,9,12-16,21-25,28-29,33,37-42,50,52,59,62,67,70H,5-8,10-11,17-20,26-27,30-32,34-36,43-44H2.
What are the key properties of 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene?
2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene has a molecular weight of 983.40 g/mol, XLogP of 17.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,6,9,10,10a-hexahydrophenanthren-1-yl)-8-(1,5,6,10a-tetrahydrophenanthren-1-yl)-5,11-bis(3,4,5,6,9,10-hexahydrophenanthren-1-yl)-1,2,11,12-tetrahydroperylene is sourced from PubChem (CID 91181264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).