9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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

C72H76N2O2 — CID 155362271

About 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 155362271) has the molecular formula C72H76N2O2 and a molecular weight of 1001.41 g/mol. Its IUPAC name is 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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: 155362271
• Molecular Formula: C72H76N2O2
• Molecular Weight: 1001.41 g/mol
• Exact Mass: 1000.59
• IUPAC Name: 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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)c1c2oc3cc4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4cc3c2c(C(C)C)c2c1oc1cc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3cc12
• InChI: InChI=1S/C72H76N2O2/c1-43(2)63-65-59-39-45-17-27-57(73(53-29-19-49(20-30-53)69(5,6)7)54-31-21-50(22-32-54)70(8,9)10)37-47(45)41-61(59)75-67(65)64(44(3)4)68-66(63)60-40-46-18-28-58(38-48(46)42-62(60)76-68)74(55-33-23-51(24-34-55)71(11,12)13)56-35-25-52(26-36-56)72(14,15)16/h17-44H,1-16H3
• InChIKey: BVQCIXGQFAQVMY-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.41
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 155362271) is 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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)c1c2oc3cc4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4cc3c2c(C(C)C)c2c1oc1cc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3cc12.

What is the InChIKey of 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 BVQCIXGQFAQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N2O2/c1-43(2)63-65-59-39-45-17-27-57(73(53-29-19-49(20-30-53)69(5,6)7)54-31-21-50(22-32-54)70(8,9)10)37-47(45)41-61(59)75-67(65)64(44(3)4)68-66(63)60-40-46-18-28-58(38-48(46)42-62(60)76-68)74(55-33-23-51(24-34-55)71(11,12)13)56-35-25-52(26-36-56)72(14,15)16/h17-44H,1-16H3.

What are the key properties of 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 1001.41 g/mol, XLogP of 22.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 155362271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).