2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine

C142H196N6S2 — CID 164756206

About 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine

2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine (PubChem CID 164756206) has the molecular formula C142H196N6S2 and a molecular weight of 2051.31 g/mol. Its IUPAC name is 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine.

Molecular Properties

• Compound Name: 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine
• PubChem CID: 164756206
• Molecular Formula: C142H196N6S2
• Molecular Weight: 2051.31 g/mol
• Exact Mass: 2049.50
• IUPAC Name: 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine
• SMILES: CCCC1(CCC)CC(C)(C)c2c1cc1c(c2-c2ccc(N(c3ccc(-c4c5c(cc6c4C(C)(C)CC6(CCC)CCC)C(CCC)(CCC)CC5(C)C)cc3)c3c4c(c(N(c5ccc(-c6c7c(cc8c6C(C)(C)CC8(CCC)CCC)C(CCC)(CCC)CC7(C)C)cc5)c5ccc(-c6c7c(cc8c6C(C)(C)CC8(CCC)CCC)C(CCC)(CCC)CC7(C)C)cc5)c5nsnc35)N=S=N4)cc2)C(C)(C)CC1(CCC)CCC
• InChI: InChI=1S/C142H196N6S2/c1-33-65-135(66-34-2)85-127(17,18)113-101(135)81-102-114(128(19,20)86-136(102,67-35-3)68-36-4)109(113)93-49-57-97(58-50-93)147(98-59-51-94(52-60-98)110-115-103(137(69-37-5,70-38-6)87-129(115,21)22)82-104-116(110)130(23,24)88-138(104,71-39-7)72-40-8)125-121-123(145-149-143-121)126(124-122(125)144-150-146-124)148(99-61-53-95(54-62-99)111-117-105(139(73-41-9,74-42-10)89-131(117,25)26)83-106-118(111)132(27,28)90-140(106,75-43-11)76-44-12)100-63-55-96(56-64-100)112-119-107(141(77-45-13,78-46-14)91-133(119,29)30)84-108-120(112)134(31,32)92-142(108,79-47-15)80-48-16/h49-64,81-84H,33-48,65-80,85-92H2,1-32H3
• InChIKey: FCPUZBXWKNQODL-UHFFFAOYSA-N
• XLogP: 44.18
• TPSA: 56.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2051.31
LogP ≤ 5	44.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine?

The IUPAC name of 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine (CID 164756206) is 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine.

What is the SMILES notation for 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine?

The canonical SMILES for 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine is CCCC1(CCC)CC(C)(C)c2c1cc1c(c2-c2ccc(N(c3ccc(-c4c5c(cc6c4C(C)(C)CC6(CCC)CCC)C(CCC)(CCC)CC5(C)C)cc3)c3c4c(c(N(c5ccc(-c6c7c(cc8c6C(C)(C)CC8(CCC)CCC)C(CCC)(CCC)CC7(C)C)cc5)c5ccc(-c6c7c(cc8c6C(C)(C)CC8(CCC)CCC)C(CCC)(CCC)CC7(C)C)cc5)c5nsnc35)N=S=N4)cc2)C(C)(C)CC1(CCC)CCC.

What is the InChIKey of 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine?

The InChIKey is FCPUZBXWKNQODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H196N6S2/c1-33-65-135(66-34-2)85-127(17,18)113-101(135)81-102-114(128(19,20)86-136(102,67-35-3)68-36-4)109(113)93-49-57-97(58-50-93)147(98-59-51-94(52-60-98)110-115-103(137(69-37-5,70-38-6)87-129(115,21)22)82-104-116(110)130(23,24)88-138(104,71-39-7)72-40-8)125-121-123(145-149-143-121)126(124-122(125)144-150-146-124)148(99-61-53-95(54-62-99)111-117-105(139(73-41-9,74-42-10)89-131(117,25)26)83-106-118(111)132(27,28)90-140(106,75-43-11)76-44-12)100-63-55-96(56-64-100)112-119-107(141(77-45-13,78-46-14)91-133(119,29)30)84-108-120(112)134(31,32)92-142(108,79-47-15)80-48-16/h49-64,81-84H,33-48,65-80,85-92H2,1-32H3.

What are the key properties of 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine?

2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine has a molecular weight of 2051.31 g/mol, XLogP of 44.18, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,8-N,8-N-tetrakis[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene-2,8-diamine is sourced from PubChem (CID 164756206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).