7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene

About 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene

7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene (PubChem CID 59090387) has the molecular formula C78H48 and a molecular weight of 985.24 g/mol. Its IUPAC name is 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene.

Molecular Properties

Compound Name	7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
PubChem CID	59090387
Molecular Formula	C78H48
Molecular Weight	985.24 g/mol
Exact Mass	984.38
IUPAC Name	7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
SMILES	Cc1cccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)=c2ccc4c5ccc6c7c(ccc(c8ccc=3c2c84)c75)=c2c(-c3cccc(C)c3)c3ccccc3c(-c3ccccc3-c3ccccc3)c2=6)c1
InChI	InChI=1S/C78H48/c1-45-19-17-25-49(43-45)67-55-31-13-15-33-57(55)71(53-29-11-9-27-51(53)47-21-5-3-6-22-47)77-65-41-37-61-62-38-42-66-74-64(40-36-60(70(62)74)59-35-39-63(75(67)77)73(65)69(59)61)76-68(50-26-18-20-46(2)44-50)56-32-14-16-34-58(56)72(78(66)76)54-30-12-10-28-52(54)48-23-7-4-8-24-48/h3-44H,1-2H3
InChIKey	DYDZLXJVPNZHGB-UHFFFAOYSA-N
XLogP	20.44
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	6
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	20.44
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene?

The IUPAC name of 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene (CID 59090387) is 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene.

What is the SMILES notation for 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene?

The canonical SMILES for 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene is Cc1cccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)=c2ccc4c5ccc6c7c(ccc(c8ccc=3c2c84)c75)=c2c(-c3cccc(C)c3)c3ccccc3c(-c3ccccc3-c3ccccc3)c2=6)c1.

What is the InChIKey of 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene?

The InChIKey is DYDZLXJVPNZHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48/c1-45-19-17-25-49(43-45)67-55-31-13-15-33-57(55)71(53-29-11-9-27-51(53)47-21-5-3-6-22-47)77-65-41-37-61-62-38-42-66-74-64(40-36-60(70(62)74)59-35-39-63(75(67)77)73(65)69(59)61)76-68(50-26-18-20-46(2)44-50)56-32-14-16-34-58(56)72(78(66)76)54-30-12-10-28-52(54)48-23-7-4-8-24-48/h3-44H,1-2H3.

What are the key properties of 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene?

7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene has a molecular weight of 985.24 g/mol, XLogP of 20.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,32-bis(3-methylphenyl)-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene is sourced from PubChem (CID 59090387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).