12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C44H33BN2S — CID 163889336

IUPAC12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1B2c1ccc(-c2cc3c4ccccc4sc3c3nc4c5ccccc5ccc4n23)cc1
InChIInChI=1S/C44H33BN2S/c1-25-19-27(3)40-31(21-25)23-32-22-26(2)20-28(4)41(32)45(40)33-16-13-30(14-17-33)38-24-36-35-11-7-8-12-39(35)48-43(36)44-46-42-34-10-6-5-9-29(34)15-18-37(42)47(38)44/h5-22,24H,23H2,1-4H3
InChIKeyQAFCPCNJEKYSQZ-UHFFFAOYSA-N
MW632.64 g/mol
LogP9.33
Rot. Bonds2

About 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 163889336) has the molecular formula C44H33BN2S and a molecular weight of 632.64 g/mol. Its IUPAC name is 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID163889336
Molecular FormulaC44H33BN2S
Molecular Weight632.64 g/mol
Exact Mass632.25
IUPAC Name12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1B2c1ccc(-c2cc3c4ccccc4sc3c3nc4c5ccccc5ccc4n23)cc1
InChIInChI=1S/C44H33BN2S/c1-25-19-27(3)40-31(21-25)23-32-22-26(2)20-28(4)41(32)45(40)33-16-13-30(14-17-33)38-24-36-35-11-7-8-12-39(35)48-43(36)44-46-42-34-10-6-5-9-29(34)15-18-37(42)47(38)44/h5-22,24H,23H2,1-4H3
InChIKeyQAFCPCNJEKYSQZ-UHFFFAOYSA-N
XLogP9.33
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenol
CID 156501500
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515191
12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515205
12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515368
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515188
[4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenyl] trifluoromethanesulfonate
CID 156501525
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 156515234
3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515192
15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156514963
3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515159
16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514910
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514864

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 163889336) is 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is Cc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1B2c1ccc(-c2cc3c4ccccc4sc3c3nc4c5ccccc5ccc4n23)cc1.
What is the InChIKey of 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is QAFCPCNJEKYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2S/c1-25-19-27(3)40-31(21-25)23-32-22-26(2)20-28(4)41(32)45(40)33-16-13-30(14-17-33)38-24-36-35-11-7-8-12-39(35)48-43(36)44-46-42-34-10-6-5-9-29(34)15-18-37(42)47(38)44/h5-22,24H,23H2,1-4H3.
What are the key properties of 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 632.64 g/mol, XLogP of 9.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 163889336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).