bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline

C176H222Br4N6S16 — CID 165045828

About bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline

bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline (PubChem CID 165045828) has the molecular formula C176H222Br4N6S16 and a molecular weight of 3254.44 g/mol. Its IUPAC name is bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline.

Molecular Properties

• Compound Name: bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline
• PubChem CID: 165045828
• Molecular Formula: C176H222Br4N6S16
• Molecular Weight: 3254.44 g/mol
• Exact Mass: 3246.98
• IUPAC Name: bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline
• SMILES: CC1C(C)C(C)C2SC3C(Br)C4SC5C(C)C(C)C(C)C(C)C5SC4C(Br)C3SC2C1C.CC1C(C)C(C)C2SC3C(SC2C1C)C(Br)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.CC1C(C)C(C)C2SC3C(SC2C1C)C(Br)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.CC1C(C)C(C)C2SC3C(SC2C1C)C(N(c1ccccc1)c1ccccc1)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.c1ccc(Nc2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
• InChI: InChI=1S/C50H60N2S4.2C38H50BrNS4.C26H42Br2S4.C12H9N.C12H11N/c1-27-29(3)33(7)45-43(31(27)5)53-47-41(51(35-19-11-9-12-20-35)36-21-13-10-14-22-36)48-50(56-46-34(8)30(4)28(2)32(6)44(46)54-48)42(49(47)55-45)52-39-25-17-15-23-37(39)38-24-16-18-26-40(38)52;2*1-17-19(3)23(7)33-31(21(17)5)41-35-29(39)36-38(44-34-24(8)20(4)18(2)22(6)32(34)42-36)30(37(35)43-33)40-27-15-11-9-13-25(27)26-14-10-12-16-28(26)40;1-9-10(2)14(6)20-19(13(9)5)29-23-17(27)25-26(18(28)24(23)30-20)32-22-16(8)12(4)11(3)15(7)21(22)31-25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-34,41-50H,1-8H3;2*9-24,29-38H,1-8H3;9-26H,1-8H3;1-8,13H;1-10,13H
• InChIKey: VVVVSUVDUYXWQJ-UHFFFAOYSA-N
• XLogP: 51.16
• TPSA: 45.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3254.44
LogP ≤ 5	51.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline?

The IUPAC name of bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline (CID 165045828) is bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline.

What is the SMILES notation for bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline?

The canonical SMILES for bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline is CC1C(C)C(C)C2SC3C(Br)C4SC5C(C)C(C)C(C)C(C)C5SC4C(Br)C3SC2C1C.CC1C(C)C(C)C2SC3C(SC2C1C)C(Br)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.CC1C(C)C(C)C2SC3C(SC2C1C)C(Br)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.CC1C(C)C(C)C2SC3C(SC2C1C)C(N(c1ccccc1)c1ccccc1)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.c1ccc(Nc2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12.

What is the InChIKey of bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline?

The InChIKey is VVVVSUVDUYXWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N2S4.2C38H50BrNS4.C26H42Br2S4.C12H9N.C12H11N/c1-27-29(3)33(7)45-43(31(27)5)53-47-41(51(35-19-11-9-12-20-35)36-21-13-10-14-22-36)48-50(56-46-34(8)30(4)28(2)32(6)44(46)54-48)42(49(47)55-45)52-39-25-17-15-23-37(39)38-24-16-18-26-40(38)52;2*1-17-19(3)23(7)33-31(21(17)5)41-35-29(39)36-38(44-34-24(8)20(4)18(2)22(6)32(34)42-36)30(37(35)43-33)40-27-15-11-9-13-25(27)26-14-10-12-16-28(26)40;1-9-10(2)14(6)20-19(13(9)5)29-23-17(27)25-26(18(28)24(23)30-20)32-22-16(8)12(4)11(3)15(7)21(22)31-25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-34,41-50H,1-8H3;2*9-24,29-38H,1-8H3;9-26H,1-8H3;1-8,13H;1-10,13H.

What are the key properties of bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline?

bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline has a molecular weight of 3254.44 g/mol, XLogP of 51.16, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline is sourced from PubChem (CID 165045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).