Question 1

What is the IUPAC name of 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

Accepted Answer

The IUPAC name of 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (CID 157100199) is 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.

Question 2

What is the SMILES notation for 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

Accepted Answer

The canonical SMILES for 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is CC(C)c1cc(C(C)C)c(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Sc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3Sc3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C([n+]5ccccc5)c5ccccc54)cc3Sc3cc(N4c5ccccc5N(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N4c5ccccc5N(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1.

Question 3

What is the InChIKey of 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

Accepted Answer

The InChIKey is SLCVBXZHYKREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56BN4S.C57H57BN2S.C51H45BN2S.C45H43BN2S.C42H44BNS.C39H38BNO/c1-41(2)44-37-50(42(3)4)62(51(38-44)43(5)6)64-52-33-31-46(67-54-25-13-11-23-48(54)63(65-35-19-8-20-36-65)49-24-12-14-26-55(49)67)39-60(52)69-61-40-47(32-34-53(61)64)68-58-29-17-15-27-56(58)66(45-21-9-7-10-22-45)57-28-16-18-30-59(57)68;1-35(2)38-31-41(36(3)4)55(42(32-38)37(5)6)58-47-29-27-39(59-49-23-15-11-19-43(49)56(7,8)44-20-12-16-24-50(44)59)33-53(47)61-54-34-40(28-30-48(54)58)60-51-25-17-13-21-45(51)57(9,10)46-22-14-18-26-52(46)60;1-31(2)34-27-41(32(3)4)51(42(28-34)33(5)6)52-43-25-23-35(53-45-19-11-7-15-37(45)38-16-8-12-20-46(38)53)29-49(43)55-50-30-36(24-26-44(50)52)54-47-21-13-9-17-39(47)40-18-10-14-22-48(40)54;1-29(2)32-26-35(30(3)4)45(36(27-32)31(5)6)46-37-18-10-15-23-43(37)49-44-28-34(24-25-38(44)46)48-41-21-13-11-19-39(41)47(33-16-8-7-9-17-33)40-20-12-14-22-42(40)48;1-26(2)29-23-31(27(3)4)41(32(24-29)28(5)6)43-35-17-11-14-20-39(35)45-40-25-30(21-22-36(40)43)44-37-18-12-9-15-33(37)42(7,8)34-16-10-13-19-38(34)44;1-24(2)27-21-31(25(3)4)39(32(22-27)26(5)6)40-33-15-9-12-18-37(33)42-38-23-28(19-20-34(38)40)41-35-16-10-7-13-29(35)30-14-8-11-17-36(30)41/h7-43,63H,1-6H3;11-37H,1-10H3;7-33H,1-6H3;7-31H,1-6H3;9-28H,1-8H3;7-26H,1-6H3/q+1;;;;;.

Question 4

What are the key properties of 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

Accepted Answer

9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole has a molecular weight of 4261.82 g/mol, XLogP of 71.70, 36 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is sourced from PubChem (CID 157100199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
PubChem CID	157100199
Molecular Formula	C297H283B6N12OS5+
Molecular Weight	4261.82 g/mol
Exact Mass	4259.16
IUPAC Name	9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
SMILES	CC(C)c1cc(C(C)C)c(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Sc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3Sc3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C([n+]5ccccc5)c5ccccc54)cc3Sc3cc(N4c5ccccc5N(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N4c5ccccc5N(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1
InChI	InChI=1S/C63H56BN4S.C57H57BN2S.C51H45BN2S.C45H43BN2S.C42H44BNS.C39H38BNO/c1-41(2)44-37-50(42(3)4)62(51(38-44)43(5)6)64-52-33-31-46(67-54-25-13-11-23-48(54)63(65-35-19-8-20-36-65)49-24-12-14-26-55(49)67)39-60(52)69-61-40-47(32-34-53(61)64)68-58-29-17-15-27-56(58)66(45-21-9-7-10-22-45)57-28-16-18-30-59(57)68;1-35(2)38-31-41(36(3)4)55(42(32-38)37(5)6)58-47-29-27-39(59-49-23-15-11-19-43(49)56(7,8)44-20-12-16-24-50(44)59)33-53(47)61-54-34-40(28-30-48(54)58)60-51-25-17-13-21-45(51)57(9,10)46-22-14-18-26-52(46)60;1-31(2)34-27-41(32(3)4)51(42(28-34)33(5)6)52-43-25-23-35(53-45-19-11-7-15-37(45)38-16-8-12-20-46(38)53)29-49(43)55-50-30-36(24-26-44(50)52)54-47-21-13-9-17-39(47)40-18-10-14-22-48(40)54;1-29(2)32-26-35(30(3)4)45(36(27-32)31(5)6)46-37-18-10-15-23-43(37)49-44-28-34(24-25-38(44)46)48-41-21-13-11-19-39(41)47(33-16-8-7-9-17-33)40-20-12-14-22-42(40)48;1-26(2)29-23-31(27(3)4)41(32(24-29)28(5)6)43-35-17-11-14-20-39(35)45-40-25-30(21-22-36(40)43)44-37-18-12-9-15-33(37)42(7,8)34-16-10-13-19-38(34)44;1-24(2)27-21-31(25(3)4)39(32(22-27)26(5)6)40-33-15-9-12-18-37(33)42-38-23-28(19-20-34(38)40)41-35-16-10-7-13-29(35)30-14-8-11-17-36(30)41/h7-43,63H,1-6H3;11-37H,1-10H3;7-33H,1-6H3;7-31H,1-6H3;9-28H,1-8H3;7-26H,1-6H3/q+1;;;;;
InChIKey	SLCVBXZHYKREDU-UHFFFAOYSA-N
XLogP	71.70
TPSA	53.82 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	36
Heavy Atoms	321
Complexity	—

Rule	Value
MW ≤ 500	4261.82
LogP ≤ 5	71.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions