30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene

C61H49BN2OS2 — CID 174132463

About 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene

30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene (PubChem CID 174132463) has the molecular formula C61H49BN2OS2 and a molecular weight of 901.02 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene
• PubChem CID: 174132463
• Molecular Formula: C61H49BN2OS2
• Molecular Weight: 901.02 g/mol
• Exact Mass: 900.34
• IUPAC Name: 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)sc1cc2c(cc13)C(C)(C)CCC2(C)C)sc1ccccc14
• InChI: InChI=1S/C61H49BN2OS2/c1-32-23-42-37-29-53-41(39-24-44-45(30-54(39)67-53)61(7,8)22-21-60(44,5)6)26-48(37)64(34-19-17-33(18-20-34)59(2,3)4)62-46-31-55-40(36-14-10-12-16-52(36)66-55)27-49(46)63-47-25-38-35-13-9-11-15-50(35)65-51(38)28-43(47)56(32)58(63)57(42)62/h9-20,23-31H,21-22H2,1-8H3
• InChIKey: RVQRLPLODWJXDV-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.02
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene (CID 174132463) is 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene is Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)sc1cc2c(cc13)C(C)(C)CCC2(C)C)sc1ccccc14.

What is the InChIKey of 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene?

The InChIKey is RVQRLPLODWJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49BN2OS2/c1-32-23-42-37-29-53-41(39-24-44-45(30-54(39)67-53)61(7,8)22-21-60(44,5)6)26-48(37)64(34-19-17-33(18-20-34)59(2,3)4)62-46-31-55-40(36-14-10-12-16-52(36)66-55)27-49(46)63-47-25-38-35-13-9-11-15-50(35)65-51(38)28-43(47)56(32)58(63)57(42)62/h9-20,23-31H,21-22H2,1-8H3.

What are the key properties of 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene?

30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene has a molecular weight of 901.02 g/mol, XLogP of 16.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-37,37,40,40,50-pentamethyl-5-oxa-25,44-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,34,36(41),42,45,48(52),49-henicosaene is sourced from PubChem (CID 174132463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).