38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene

C56H41BN2O2S — CID 174128014

About 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene

38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene (PubChem CID 174128014) has the molecular formula C56H41BN2O2S and a molecular weight of 816.84 g/mol. Its IUPAC name is 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene
• PubChem CID: 174128014
• Molecular Formula: C56H41BN2O2S
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.30
• IUPAC Name: 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)sc2ccc(C(C)(C)C)cc24)oc2ccccc25)cc1
• InChI: InChI=1S/C56H41BN2O2S/c1-55(2,3)30-15-18-32(19-16-30)59-43-29-50-40(39-25-31(56(4,5)6)17-24-49(39)62-50)26-37(43)34-20-21-36-51-42(22-23-47-52(51)35-12-8-10-14-46(35)60-47)58-44-28-48-38(33-11-7-9-13-45(33)61-48)27-41(44)57(59)53(34)54(36)58/h7-29H,1-6H3
• InChIKey: GRPSALCXEHZJMN-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	14.78
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 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene?

The IUPAC name of 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene (CID 174128014) is 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene.

What is the SMILES notation for 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene?

The canonical SMILES for 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)sc2ccc(C(C)(C)C)cc24)oc2ccccc25)cc1.

What is the InChIKey of 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene?

The InChIKey is GRPSALCXEHZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2O2S/c1-55(2,3)30-15-18-32(19-16-30)59-43-29-50-40(39-25-31(56(4,5)6)17-24-49(39)62-50)26-37(43)34-20-21-36-51-42(22-23-47-52(51)35-12-8-10-14-46(35)60-47)58-44-28-48-38(33-11-7-9-13-45(33)61-48)27-41(44)57(59)53(34)54(36)58/h7-29H,1-6H3.

What are the key properties of 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene?

38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene has a molecular weight of 816.84 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 38-tert-butyl-30-(4-tert-butylphenyl)-10,19-dioxa-34-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene is sourced from PubChem (CID 174128014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).