9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

C82H60N2O2S2 — CID 171728237

About 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (PubChem CID 171728237) has the molecular formula C82H60N2O2S2 and a molecular weight of 1169.53 g/mol. Its IUPAC name is 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• PubChem CID: 171728237
• Molecular Formula: C82H60N2O2S2
• Molecular Weight: 1169.53 g/mol
• Exact Mass: 1168.41
• IUPAC Name: 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7cc8c(cc7-c7ccccc7)sc7ccccc78)ccc6cc5c3cc24)c2cc3c(cc2-c2ccccc2)sc2ccccc23)cc1
• InChI: InChI=1S/C82H60N2O2S2/c1-81(2,3)55-27-33-57(34-28-55)83(71-44-69-61-21-13-15-23-77(61)87-79(69)46-63(71)49-17-9-7-10-18-49)59-31-25-51-39-65-67-43-68-66-40-52-26-32-60(38-54(52)42-74(66)86-76(68)48-75(67)85-73(65)41-53(51)37-59)84(58-35-29-56(30-36-58)82(4,5)6)72-45-70-62-22-14-16-24-78(62)88-80(70)47-64(72)50-19-11-8-12-20-50/h7-48H,1-6H3
• InChIKey: BGGKECIWLIHEQH-UHFFFAOYSA-N
• XLogP: 25.40
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.53
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (CID 171728237) is 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is CC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7cc8c(cc7-c7ccccc7)sc7ccccc78)ccc6cc5c3cc24)c2cc3c(cc2-c2ccccc2)sc2ccccc23)cc1.

What is the InChIKey of 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The InChIKey is BGGKECIWLIHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H60N2O2S2/c1-81(2,3)55-27-33-57(34-28-55)83(71-44-69-61-21-13-15-23-77(61)87-79(69)46-63(71)49-17-9-7-10-18-49)59-31-25-51-39-65-67-43-68-66-40-52-26-32-60(38-54(52)42-74(66)86-76(68)48-75(67)85-73(65)41-53(51)37-59)84(58-35-29-56(30-36-58)82(4,5)6)72-45-70-62-22-14-16-24-78(62)88-80(70)47-64(72)50-19-11-8-12-20-50/h7-48H,1-6H3.

What are the key properties of 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine has a molecular weight of 1169.53 g/mol, XLogP of 25.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is sourced from PubChem (CID 171728237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).