5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C162H162N4O6S6 — CID 101394618

About 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 101394618) has the molecular formula C162H162N4O6S6 and a molecular weight of 2453.50 g/mol. Its IUPAC name is 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 101394618
• Molecular Formula: C162H162N4O6S6
• Molecular Weight: 2453.50 g/mol
• Exact Mass: 2451.08
• IUPAC Name: 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CCCCCCc1cc(N(c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)s3)s2)c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)s3)s2)sc1-c1cc(CCCCCC)c(-c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2c(C(C)C)cccc2C(C)C)C5=O)s1
• InChI: InChI=1S/C162H162N4O6S6/c1-19-25-31-37-49-97-85-133(173-151(97)124-76-67-115-121-73-82-130-145-127(79-70-118(142(121)145)109-61-46-64-112(124)139(109)115)157(167)164(160(130)170)148-103(91(7)8)55-43-56-104(148)92(9)10)154-100(52-40-34-28-22-4)88-136(176-154)163(137-89-101(53-41-35-29-23-5)155(177-137)134-86-98(50-38-32-26-20-2)152(174-134)125-77-68-116-122-74-83-131-146-128(80-71-119(143(122)146)110-62-47-65-113(125)140(110)116)158(168)165(161(131)171)149-105(93(11)12)57-44-58-106(149)94(13)14)138-90-102(54-42-36-30-24-6)156(178-138)135-87-99(51-39-33-27-21-3)153(175-135)126-78-69-117-123-75-84-132-147-129(81-72-120(144(123)147)111-63-48-66-114(126)141(111)117)159(169)166(162(132)172)150-107(95(15)16)59-45-60-108(150)96(17)18/h43-48,55-96H,19-42,49-54H2,1-18H3
• InChIKey: MFDRGCDAOCFHRC-UHFFFAOYSA-N
• XLogP: 49.56
• TPSA: 115.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2453.50
LogP ≤ 5	49.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 101394618) is 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCCCCCc1cc(N(c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)s3)s2)c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4c(C(C)C)cccc4C(C)C)C7=O)s3)s2)sc1-c1cc(CCCCCC)c(-c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2c(C(C)C)cccc2C(C)C)C5=O)s1.

What is the InChIKey of 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is MFDRGCDAOCFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H162N4O6S6/c1-19-25-31-37-49-97-85-133(173-151(97)124-76-67-115-121-73-82-130-145-127(79-70-118(142(121)145)109-61-46-64-112(124)139(109)115)157(167)164(160(130)170)148-103(91(7)8)55-43-56-104(148)92(9)10)154-100(52-40-34-28-22-4)88-136(176-154)163(137-89-101(53-41-35-29-23-5)155(177-137)134-86-98(50-38-32-26-20-2)152(174-134)125-77-68-116-122-74-83-131-146-128(80-71-119(143(122)146)110-62-47-65-113(125)140(110)116)158(168)165(161(131)171)149-105(93(11)12)57-44-58-106(149)94(13)14)138-90-102(54-42-36-30-24-6)156(178-138)135-87-99(51-39-33-27-21-3)153(175-135)126-78-69-117-123-75-84-132-147-129(81-72-120(144(123)147)111-63-48-66-114(126)141(111)117)159(169)166(162(132)172)150-107(95(15)16)59-45-60-108(150)96(17)18/h43-48,55-96H,19-42,49-54H2,1-18H3.

What are the key properties of 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 2453.50 g/mol, XLogP of 49.56, 48 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 101394618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).