38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene

C116H64B2N4O6S2 — CID 174016358

About 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene

38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene (PubChem CID 174016358) has the molecular formula C116H64B2N4O6S2 and a molecular weight of 1695.57 g/mol. Its IUPAC name is 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene
• PubChem CID: 174016358
• Molecular Formula: C116H64B2N4O6S2
• Molecular Weight: 1695.57 g/mol
• Exact Mass: 1694.45
• IUPAC Name: 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene
• SMILES: c1ccc(-c2ccc(N3B4c5cc6c(cc5N(c5ccc7c(c5)sc5ccccc57)c5c4c(cc4c5oc5ccccc54)-c4c3ccc3c(-c5ccc7c(c5)Oc5cc(N8c9cc%10c(cc9B9c%11c8cc8c(oc%12ccccc%128)c%11-c8ccc%11ccccc%11c8N9c8ccc(-c9ccccc9)cc8)Oc8ccccc8O%10)ccc5O7)cccc43)sc3ccccc36)cc2)cc1
• InChI: InChI=1S/C116H64B2N4O6S2/c1-3-20-65(21-4-1)67-38-44-71(45-39-67)121-91-53-52-77-75(30-19-31-83(77)109(91)88-59-86-78-26-9-14-33-96(78)128-116(86)114-111(88)117(121)89-60-85-81-29-12-18-37-106(81)130-108(85)64-93(89)120(114)74-48-51-82-80-28-11-17-36-105(80)129-107(82)58-74)70-43-54-99-101(56-70)126-102-57-73(49-55-100(102)123-99)119-92-63-104-103(124-97-34-15-16-35-98(97)125-104)62-90(92)118-112-94(119)61-87-79-27-10-13-32-95(79)127-115(87)110(112)84-50-42-69-24-7-8-25-76(69)113(84)122(118)72-46-40-68(41-47-72)66-22-5-2-6-23-66/h1-64H
• InChIKey: JUHBHSGQSHFJDS-UHFFFAOYSA-N
• XLogP: 30.74
• TPSA: 76.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.57
LogP ≤ 5	30.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene?

The IUPAC name of 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene (CID 174016358) is 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene?

The canonical SMILES for 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene is c1ccc(-c2ccc(N3B4c5cc6c(cc5N(c5ccc7c(c5)sc5ccccc57)c5c4c(cc4c5oc5ccccc54)-c4c3ccc3c(-c5ccc7c(c5)Oc5cc(N8c9cc%10c(cc9B9c%11c8cc8c(oc%12ccccc%128)c%11-c8ccc%11ccccc%11c8N9c8ccc(-c9ccccc9)cc8)Oc8ccccc8O%10)ccc5O7)cccc43)sc3ccccc36)cc2)cc1.

What is the InChIKey of 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene?

The InChIKey is JUHBHSGQSHFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H64B2N4O6S2/c1-3-20-65(21-4-1)67-38-44-71(45-39-67)121-91-53-52-77-75(30-19-31-83(77)109(91)88-59-86-78-26-9-14-33-96(78)128-116(86)114-111(88)117(121)89-60-85-81-29-12-18-37-106(81)130-108(85)64-93(89)120(114)74-48-51-82-80-28-11-17-36-105(80)129-107(82)58-74)70-43-54-99-101(56-70)126-102-57-73(49-55-100(102)123-99)119-92-63-104-103(124-97-34-15-16-35-98(97)125-104)62-90(92)118-112-94(119)61-87-79-27-10-13-32-95(79)127-115(87)110(112)84-50-42-69-24-7-8-25-76(69)113(84)122(118)72-46-40-68(41-47-72)66-22-5-2-6-23-66/h1-64H.

What are the key properties of 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene?

38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene has a molecular weight of 1695.57 g/mol, XLogP of 30.74, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 38-dibenzothiophen-3-yl-23-(4-phenylphenyl)-18-[8-[23-(4-phenylphenyl)-10,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.03,11.04,9.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2,4,6,8,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaen-39-yl]dibenzo-p-dioxin-2-yl]-3-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.014,19.025,37.027,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14(19),15,17,20,25,27(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).