9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene

C76H44 — CID 59342642

About 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene

9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene (PubChem CID 59342642) has the molecular formula C76H44 and a molecular weight of 957.19 g/mol. Its IUPAC name is 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene.

Molecular Properties

• Compound Name: 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene
• PubChem CID: 59342642
• Molecular Formula: C76H44
• Molecular Weight: 957.19 g/mol
• Exact Mass: 956.34
• IUPAC Name: 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene
• SMILES: c1ccc(-c2ccccc2-c2ccc3c4c2cc2c5ccc(-c6ccccc6)c6cccc(c65)c2c4c2cccc4c(-c5ccccc5-c5ccccc5)c5c6ccc(-c7ccccc7)c7cccc(c76)c5c3c42)cc1
• InChI: InChI=1S/C76H44/c1-5-20-45(21-6-1)49-28-13-15-30-53(49)54-40-43-64-72-65(54)44-66-58-41-38-51(47-24-9-3-10-25-47)55-32-17-34-59(67(55)58)71(66)73(72)62-37-19-36-61-69(57-31-16-14-29-50(57)46-22-7-2-8-23-46)74-63-42-39-52(48-26-11-4-12-27-48)56-33-18-35-60(68(56)63)76(74)75(64)70(61)62/h1-44H
• InChIKey: GYUISHBDFFBBRG-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.19
LogP ≤ 5	21.53
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 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene?

The IUPAC name of 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene (CID 59342642) is 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene.

What is the SMILES notation for 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene?

The canonical SMILES for 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene is c1ccc(-c2ccccc2-c2ccc3c4c2cc2c5ccc(-c6ccccc6)c6cccc(c65)c2c4c2cccc4c(-c5ccccc5-c5ccccc5)c5c6ccc(-c7ccccc7)c7cccc(c76)c5c3c42)cc1.

What is the InChIKey of 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene?

The InChIKey is GYUISHBDFFBBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44/c1-5-20-45(21-6-1)49-28-13-15-30-53(49)54-40-43-64-72-65(54)44-66-58-41-38-51(47-24-9-3-10-25-47)55-32-17-34-59(67(55)58)71(66)73(72)62-37-19-36-61-69(57-31-16-14-29-50(57)46-22-7-2-8-23-46)74-63-42-39-52(48-26-11-4-12-27-48)56-33-18-35-60(68(56)63)76(74)75(64)70(61)62/h1-44H.

What are the key properties of 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene?

9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene has a molecular weight of 957.19 g/mol, XLogP of 21.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene is sourced from PubChem (CID 59342642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).