N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine

C159H117N3S3 — CID 162129306

About N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine

N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine (PubChem CID 162129306) has the molecular formula C159H117N3S3 and a molecular weight of 2165.91 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine.

Molecular Properties

• Compound Name: N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine
• PubChem CID: 162129306
• Molecular Formula: C159H117N3S3
• Molecular Weight: 2165.91 g/mol
• Exact Mass: 2163.84
• IUPAC Name: N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine
• SMILES: CC1(C)c2cc(-c3ccccc3)c3ccccc3c2-c2c1cc(N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1)c1c2sc2ccccc21.CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c3c(sc4ccccc43)c2-c2c1c1ccccc1c1ccccc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc4c(c5sc6ccccc6c35)-c3ccccc3C4(C)C)cc21
• InChI: InChI=1S/C55H39NS.C53H37NS.C51H41NS/c1-55(2)47-34-46(40-20-10-5-11-21-40)43-22-12-13-23-44(43)51(47)53-48(55)35-49(52-45-24-14-15-25-50(45)57-54(52)53)56(41-30-26-38(27-31-41)36-16-6-3-7-17-36)42-32-28-39(29-33-42)37-18-8-4-9-19-37;1-53(2)45-33-46(54(38-29-25-36(26-30-38)34-15-5-3-6-16-34)39-31-27-37(28-32-39)35-17-7-4-8-18-35)48-44-23-13-14-24-47(44)55-52(48)50(45)49-42-21-11-9-19-40(42)41-20-10-12-22-43(41)51(49)53;1-49(2)38-19-11-7-15-32(38)34-25-23-30(27-41(34)49)52(31-24-26-35-33-16-8-12-20-39(33)50(3,4)42(35)28-31)44-29-43-46(36-17-9-13-21-40(36)51(43,5)6)48-47(44)37-18-10-14-22-45(37)53-48/h3-35H,1-2H3;3-33H,1-2H3;7-29H,1-6H3
• InChIKey: ZILMDGFHKHIBLV-UHFFFAOYSA-N
• XLogP: 45.90
• TPSA: 9.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2165.91
LogP ≤ 5	45.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine?

The IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine (CID 162129306) is N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine.

What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine?

The canonical SMILES for N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine is CC1(C)c2cc(-c3ccccc3)c3ccccc3c2-c2c1cc(N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1)c1c2sc2ccccc21.CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c3c(sc4ccccc43)c2-c2c1c1ccccc1c1ccccc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc4c(c5sc6ccccc6c35)-c3ccccc3C4(C)C)cc21.

What is the InChIKey of N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine?

The InChIKey is ZILMDGFHKHIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NS.C53H37NS.C51H41NS/c1-55(2)47-34-46(40-20-10-5-11-21-40)43-22-12-13-23-44(43)51(47)53-48(55)35-49(52-45-24-14-15-25-50(45)57-54(52)53)56(41-30-26-38(27-31-41)36-16-6-3-7-17-36)42-32-28-39(29-33-42)37-18-8-4-9-19-37;1-53(2)45-33-46(54(38-29-25-36(26-30-38)34-15-5-3-6-16-34)39-31-27-37(28-32-39)35-17-7-4-8-18-35)48-44-23-13-14-24-47(44)55-52(48)50(45)49-42-21-11-9-19-40(42)41-20-10-12-22-43(41)51(49)53;1-49(2)38-19-11-7-15-32(38)34-25-23-30(27-41(34)49)52(31-24-26-35-33-16-8-12-20-39(33)50(3,4)42(35)28-31)44-29-43-46(36-17-9-13-21-40(36)51(43,5)6)48-47(44)37-18-10-14-22-45(37)53-48/h3-35H,1-2H3;3-33H,1-2H3;7-29H,1-6H3.

What are the key properties of N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine?

N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine has a molecular weight of 2165.91 g/mol, XLogP of 45.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine is sourced from PubChem (CID 162129306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).