6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene

C75H52 — CID 145474423

About 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene

6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene (PubChem CID 145474423) has the molecular formula C75H52 and a molecular weight of 953.24 g/mol. Its IUPAC name is 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene.

Molecular Properties

• Compound Name: 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
• PubChem CID: 145474423
• Molecular Formula: C75H52
• Molecular Weight: 953.24 g/mol
• Exact Mass: 952.41
• IUPAC Name: 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
• SMILES: CC1Cc2ccc(-c3ccc4c(-c5ccccc5)c5c(c(-c6ccccc6)c4c3)-c3ccc4c6c(ccc-5c36)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3ccc4cc(C(C)(C)C)cc1c4c23
• InChI: InChI=1S/C75H52/c1-43-39-49-30-32-52(55-34-31-50-40-51(75(2,3)4)42-61(43)68(50)67(49)55)48-29-33-56-62(41-48)66(47-25-15-8-16-26-47)74-60-38-37-58-69-57(35-36-59(70(60)69)73(74)65(56)46-23-13-7-14-24-46)71-63(44-19-9-5-10-20-44)53-27-17-18-28-54(53)64(72(58)71)45-21-11-6-12-22-45/h5-38,40-43H,39H2,1-4H3
• InChIKey: NTSAQHGPODDSJA-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.24
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene?

The IUPAC name of 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene (CID 145474423) is 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene.

What is the SMILES notation for 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene?

The canonical SMILES for 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene is CC1Cc2ccc(-c3ccc4c(-c5ccccc5)c5c(c(-c6ccccc6)c4c3)-c3ccc4c6c(ccc-5c36)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3ccc4cc(C(C)(C)C)cc1c4c23.

What is the InChIKey of 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene?

The InChIKey is NTSAQHGPODDSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H52/c1-43-39-49-30-32-52(55-34-31-50-40-51(75(2,3)4)42-61(43)68(50)67(49)55)48-29-33-56-62(41-48)66(47-25-15-8-16-26-47)74-60-38-37-58-69-57(35-36-59(70(60)69)73(74)65(56)46-23-13-7-14-24-46)71-63(44-19-9-5-10-20-44)53-27-17-18-28-54(53)64(72(58)71)45-21-11-6-12-22-45/h5-38,40-43H,39H2,1-4H3.

What are the key properties of 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene?

6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene has a molecular weight of 953.24 g/mol, XLogP of 21.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene is sourced from PubChem (CID 145474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).