4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

C60H46BNOS — CID 140722106

About 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (PubChem CID 140722106) has the molecular formula C60H46BNOS and a molecular weight of 839.91 g/mol. Its IUPAC name is 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.

Molecular Properties

• Compound Name: 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
• PubChem CID: 140722106
• Molecular Formula: C60H46BNOS
• Molecular Weight: 839.91 g/mol
• Exact Mass: 839.34
• IUPAC Name: 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
• SMILES: Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc2O5)c(C)c1
• InChI: InChI=1S/C60H46BNOS/c1-35-28-37(3)58(38(4)29-35)61(59-39(5)30-36(2)31-40(59)6)52-34-50-47-21-15-24-54-57(47)51(33-49(50)43-18-10-11-19-44(43)52)45-27-26-42(32-55(45)63-54)62(41-16-8-7-9-17-41)53-23-14-22-48-46-20-12-13-25-56(46)64-60(48)53/h7-34H,1-6H3
• InChIKey: BAMABRLUHIDDDG-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.91
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The IUPAC name of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (CID 140722106) is 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.

What is the SMILES notation for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The canonical SMILES for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc2O5)c(C)c1.

What is the InChIKey of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The InChIKey is BAMABRLUHIDDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46BNOS/c1-35-28-37(3)58(38(4)29-35)61(59-39(5)30-36(2)31-40(59)6)52-34-50-47-21-15-24-54-57(47)51(33-49(50)43-18-10-11-19-44(43)52)45-27-26-42(32-55(45)63-54)62(41-16-8-7-9-17-41)53-23-14-22-48-46-20-12-13-25-56(46)64-60(48)53/h7-34H,1-6H3.

What are the key properties of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine has a molecular weight of 839.91 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is sourced from PubChem (CID 140722106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).