5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

C126H152B2N4O2 — CID 174044728

About 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (PubChem CID 174044728) has the molecular formula C126H152B2N4O2 and a molecular weight of 1776.25 g/mol. Its IUPAC name is 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 174044728
• Molecular Formula: C126H152B2N4O2
• Molecular Weight: 1776.25 g/mol
• Exact Mass: 1775.21
• IUPAC Name: 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4ccc(C(C)(C)CCC(C)(C)c5cc6c7c(c5)N(c5ccc8c(c5)C(C)(C)CCC8(C)C)c5oc8ccc(C(C)(C)C)cc8c5B7c5cc7c(cc5N6c5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)cc4c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C126H152B2N4O2/c1-73-58-100-108-101(59-73)132(97-70-92-86(60-74(97)2)118(16,17)52-55-124(92,28)29)99-72-94-91(123(26,27)54-57-126(94,32)33)69-96(99)128(108)107-82-62-76(35-43-105(82)134-110(107)130(100)79-37-40-84-88(66-79)120(20,21)50-47-116(84,12)13)113(6,7)44-45-114(8,9)77-63-102-109-103(64-77)131(80-38-41-85-89(67-80)121(22,23)51-48-117(85,14)15)111-106(81-61-75(112(3,4)5)34-42-104(81)133-111)127(109)95-68-90-93(125(30,31)56-53-122(90,24)25)71-98(95)129(102)78-36-39-83-87(65-78)119(18,19)49-46-115(83,10)11/h34-43,58-72H,44-57H2,1-33H3
• InChIKey: QFEFSIUAJKWTTK-UHFFFAOYSA-N
• XLogP: 31.39
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1776.25
LogP ≤ 5	31.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (CID 174044728) is 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4ccc(C(C)(C)CCC(C)(C)c5cc6c7c(c5)N(c5ccc8c(c5)C(C)(C)CCC8(C)C)c5oc8ccc(C(C)(C)C)cc8c5B7c5cc7c(cc5N6c5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)cc4c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The InChIKey is QFEFSIUAJKWTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H152B2N4O2/c1-73-58-100-108-101(59-73)132(97-70-92-86(60-74(97)2)118(16,17)52-55-124(92,28)29)99-72-94-91(123(26,27)54-57-126(94,32)33)69-96(99)128(108)107-82-62-76(35-43-105(82)134-110(107)130(100)79-37-40-84-88(66-79)120(20,21)50-47-116(84,12)13)113(6,7)44-45-114(8,9)77-63-102-109-103(64-77)131(80-38-41-85-89(67-80)121(22,23)51-48-117(85,14)15)111-106(81-61-75(112(3,4)5)34-42-104(81)133-111)127(109)95-68-90-93(125(30,31)56-53-122(90,24)25)71-98(95)129(102)78-36-39-83-87(65-78)119(18,19)49-46-115(83,10)11/h34-43,58-72H,44-57H2,1-33H3.

What are the key properties of 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene has a molecular weight of 1776.25 g/mol, XLogP of 31.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-[2,5-dimethyl-5-[14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaen-5-yl]hexan-2-yl]-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 174044728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).