Question 1

What is the IUPAC name of 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

Accepted Answer

The IUPAC name of 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 165093866) is 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Question 2

What is the SMILES notation for 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

Accepted Answer

The canonical SMILES for 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc(C)c(-c2cc3c4c(c2)B(c2c(-c5ccccc5)cc(-c5ccccc5)cc2-c2ccccc2)c2cc(-c5c(C)cc(C)cc5C)cc5c6cc(-c7c(C)cc(C)cc7C)cc(c6n-4c25)B3c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(C)c1.Cc1cc(C)c(B2c3cc(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c3-n3c5c2cc(-c2c(-c6ccccc6)cc(-c6ccccc6)cc2-c2ccccc2)cc5c2cc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc(c23)B4c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2cc(-c3ccccc3)c(B3c4cc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc5c4-n4c6c3cc(-c3c(-c7ccccc7)cc(-c7ccccc7)cc3-c3ccccc3)cc6c3cc(-c6c(-c7ccccc7)cc(-c7ccccc7)cc6-c6ccccc6)cc(c34)B5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.

Question 3

What is the InChIKey of 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

Accepted Answer

The InChIKey is XEEBSIUEAQMMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H91B2N.C108H79B2N.C93H73B2N/c1-16-46-92(47-17-1)107-76-115(97-56-26-6-27-57-97)131(116(77-107)98-58-28-7-29-59-98)112-86-125-126-87-113(132-117(99-60-30-8-31-61-99)78-108(93-48-18-2-19-49-93)79-118(132)100-62-32-9-33-63-100)89-128-137(126)141-136(125)127(88-112)139(134-121(103-68-38-12-39-69-103)82-110(95-52-22-4-23-53-95)83-122(134)104-70-40-13-41-71-104)129-90-114(133-119(101-64-34-10-35-65-101)80-109(94-50-20-3-21-51-94)81-120(133)102-66-36-11-37-67-102)91-130(138(129)141)140(128)135-123(105-72-42-14-43-73-105)84-111(96-54-24-5-25-55-96)85-124(135)106-74-44-15-45-75-106;1-68-52-70(3)104(71(4)53-68)109-97-64-86(101-89(77-40-22-10-23-41-77)56-83(74-34-16-7-17-35-74)57-90(101)78-42-24-11-25-43-78)62-95-96-63-87(102-91(79-44-26-12-27-45-79)58-84(75-36-18-8-19-37-75)59-92(102)80-46-28-13-29-47-80)65-98-107(96)111(106(95)97)108-99(109)66-88(67-100(108)110(98)105-72(5)54-69(2)55-73(105)6)103-93(81-48-30-14-31-49-81)60-85(76-38-20-9-21-39-76)61-94(103)82-50-32-15-33-51-82;1-56-40-59(4)86(60(5)41-56)73-50-80-81-51-74(87-61(6)42-57(2)43-62(87)7)53-83-92(81)96-91(80)82(52-73)94(89-76(67-32-20-12-21-33-67)46-71(65-28-16-10-17-29-65)47-77(89)68-34-22-13-23-35-68)84-54-75(88-63(8)44-58(3)45-64(88)9)55-85(93(84)96)95(83)90-78(69-36-24-14-25-37-69)48-72(66-30-18-11-19-31-66)49-79(90)70-38-26-15-27-39-70/h1-91H;7-67H,1-6H3;10-55H,1-9H3.

Question 4

What are the key properties of 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

Accepted Answer

8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 4423.57 g/mol, XLogP of 76.97, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 165093866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID	165093866
Molecular Formula	C339H243B6N3
Molecular Weight	4423.57 g/mol
Exact Mass	4420.97
IUPAC Name	8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES	Cc1cc(C)c(-c2cc3c4c(c2)B(c2c(-c5ccccc5)cc(-c5ccccc5)cc2-c2ccccc2)c2cc(-c5c(C)cc(C)cc5C)cc5c6cc(-c7c(C)cc(C)cc7C)cc(c6n-4c25)B3c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(C)c1.Cc1cc(C)c(B2c3cc(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c3-n3c5c2cc(-c2c(-c6ccccc6)cc(-c6ccccc6)cc2-c2ccccc2)cc5c2cc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc(c23)B4c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2cc(-c3ccccc3)c(B3c4cc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc5c4-n4c6c3cc(-c3c(-c7ccccc7)cc(-c7ccccc7)cc3-c3ccccc3)cc6c3cc(-c6c(-c7ccccc7)cc(-c7ccccc7)cc6-c6ccccc6)cc(c34)B5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChI	InChI=1S/C138H91B2N.C108H79B2N.C93H73B2N/c1-16-46-92(47-17-1)107-76-115(97-56-26-6-27-57-97)131(116(77-107)98-58-28-7-29-59-98)112-86-125-126-87-113(132-117(99-60-30-8-31-61-99)78-108(93-48-18-2-19-49-93)79-118(132)100-62-32-9-33-63-100)89-128-137(126)141-136(125)127(88-112)139(134-121(103-68-38-12-39-69-103)82-110(95-52-22-4-23-53-95)83-122(134)104-70-40-13-41-71-104)129-90-114(133-119(101-64-34-10-35-65-101)80-109(94-50-20-3-21-51-94)81-120(133)102-66-36-11-37-67-102)91-130(138(129)141)140(128)135-123(105-72-42-14-43-73-105)84-111(96-54-24-5-25-55-96)85-124(135)106-74-44-15-45-75-106;1-68-52-70(3)104(71(4)53-68)109-97-64-86(101-89(77-40-22-10-23-41-77)56-83(74-34-16-7-17-35-74)57-90(101)78-42-24-11-25-43-78)62-95-96-63-87(102-91(79-44-26-12-27-45-79)58-84(75-36-18-8-19-37-75)59-92(102)80-46-28-13-29-47-80)65-98-107(96)111(106(95)97)108-99(109)66-88(67-100(108)110(98)105-72(5)54-69(2)55-73(105)6)103-93(81-48-30-14-31-49-81)60-85(76-38-20-9-21-39-76)61-94(103)82-50-32-15-33-51-82;1-56-40-59(4)86(60(5)41-56)73-50-80-81-51-74(87-61(6)42-57(2)43-62(87)7)53-83-92(81)96-91(80)82(52-73)94(89-76(67-32-20-12-21-33-67)46-71(65-28-16-10-17-29-65)47-77(89)68-34-22-13-23-35-68)84-54-75(88-63(8)44-58(3)45-64(88)9)55-85(93(84)96)95(83)90-78(69-36-24-14-25-37-69)48-72(66-30-18-11-19-31-66)49-79(90)70-38-26-15-27-39-70/h1-91H;7-67H,1-6H3;10-55H,1-9H3
InChIKey	XEEBSIUEAQMMIW-UHFFFAOYSA-N
XLogP	76.97
TPSA	14.79 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	45
Heavy Atoms	348
Complexity	—

Rule	Value
MW ≤ 500	4423.57
LogP ≤ 5	76.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions