30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene

C96H53N5OS — CID 146513208

About 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene

30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene (PubChem CID 146513208) has the molecular formula C96H53N5OS and a molecular weight of 1324.58 g/mol. Its IUPAC name is 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene.

Molecular Properties

• Compound Name: 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene
• PubChem CID: 146513208
• Molecular Formula: C96H53N5OS
• Molecular Weight: 1324.58 g/mol
• Exact Mass: 1323.40
• IUPAC Name: 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene
• SMILES: c1ccc(-n2c3ccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8ccccc8c8c9ccccc9c(-c9ccc%10oc%11c(ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n%13cc%14ccccc%14c%13c%12%11)c%10c9)n78)c65)c4)cc3c3cc4c(cc32)c2ccccc2c2c3ccccc3cn42)cc1
• InChI: InChI=1S/C96H53N5OS/c1-2-22-59(23-3-1)99-81-44-37-55(48-76(81)78-50-83-77(51-84(78)99)63-27-8-10-31-68(63)90-61-25-6-4-19-57(61)52-97(83)90)54-21-18-24-60(47-54)100-80-35-16-14-28-64(80)72-43-45-82-87(93(72)100)66-30-9-11-32-69(66)91-71-34-13-12-33-70(71)89(101(82)91)56-38-46-85-79(49-56)74-41-39-67-73-40-42-75-65-29-15-17-36-86(65)103-96(75)94(73)98-53-58-20-5-7-26-62(58)92(98)88(67)95(74)102-85/h1-53H
• InChIKey: RBPAILUVYOBSTB-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 36.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.58
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene?

The IUPAC name of 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene (CID 146513208) is 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene.

What is the SMILES notation for 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene?

The canonical SMILES for 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene is c1ccc(-n2c3ccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8ccccc8c8c9ccccc9c(-c9ccc%10oc%11c(ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n%13cc%14ccccc%14c%13c%12%11)c%10c9)n78)c65)c4)cc3c3cc4c(cc32)c2ccccc2c2c3ccccc3cn42)cc1.

What is the InChIKey of 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene?

The InChIKey is RBPAILUVYOBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H53N5OS/c1-2-22-59(23-3-1)99-81-44-37-55(48-76(81)78-50-83-77(51-84(78)99)63-27-8-10-31-68(63)90-61-25-6-4-19-57(61)52-97(83)90)54-21-18-24-60(47-54)100-80-35-16-14-28-64(80)72-43-45-82-87(93(72)100)66-30-9-11-32-69(66)91-71-34-13-12-33-70(71)89(101(82)91)56-38-46-85-79(49-56)74-41-39-67-73-40-42-75-65-29-15-17-36-86(65)103-96(75)94(73)98-53-58-20-5-7-26-62(58)92(98)88(67)95(74)102-85/h1-53H.

What are the key properties of 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene?

30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene has a molecular weight of 1324.58 g/mol, XLogP of 26.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[19-[3-(20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaen-24-yl)phenyl]-2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-3-yl]-34-oxa-13-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28(33),29,31-hexadecaene is sourced from PubChem (CID 146513208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).