10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]

C77H76 — CID 142403067

About 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]

10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene] (PubChem CID 142403067) has the molecular formula C77H76 and a molecular weight of 1001.45 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene].

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]
• PubChem CID: 142403067
• Molecular Formula: C77H76
• Molecular Weight: 1001.45 g/mol
• Exact Mass: 1000.59
• IUPAC Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)c1ccccc1-c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4c6ccccc6c(-c6ccccc6)c6ccccc46)cccc23)cc15
• InChI: InChI=1S/C77H76/c1-48(2)19-17-20-49(3)67-39-40-68-65-36-34-53-47-77(44-43-75(53,4)69(65)41-42-76(67,68)5)70-32-16-15-25-57(70)58-35-33-52(46-71(58)77)73-54-24-10-9-23-51(54)45-66-55-30-18-31-59(56(55)37-38-64(66)73)74-62-28-13-11-26-60(62)72(50-21-7-6-8-22-50)61-27-12-14-29-63(61)74/h6-16,18,21-33,35,37-38,45-46,48-49,53,65,67-69H,17,19-20,34,36,39-44,47H2,1-5H3
• InChIKey: TUGNDBOLFQYLLG-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.45
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]?

The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene] (CID 142403067) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene].

What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]?

The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene] is CC(C)CCCC(C)C1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)c1ccccc1-c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4c6ccccc6c(-c6ccccc6)c6ccccc46)cccc23)cc15.

What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]?

The InChIKey is TUGNDBOLFQYLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76/c1-48(2)19-17-20-49(3)67-39-40-68-65-36-34-53-47-77(44-43-75(53,4)69(65)41-42-76(67,68)5)70-32-16-15-25-57(70)58-35-33-52(46-71(58)77)73-54-24-10-9-23-51(54)45-66-55-30-18-31-59(56(55)37-38-64(66)73)74-62-28-13-11-26-60(62)72(50-21-7-6-8-22-50)61-27-12-14-29-63(61)74/h6-16,18,21-33,35,37-38,45-46,48-49,53,65,67-69H,17,19-20,34,36,39-44,47H2,1-5H3.

What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene]?

10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene] has a molecular weight of 1001.45 g/mol, XLogP of 21.84, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2'-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,9'-fluorene] is sourced from PubChem (CID 142403067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).