7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine

C72H42N4O2S2 — CID 162483398

About 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine

7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine (PubChem CID 162483398) has the molecular formula C72H42N4O2S2 and a molecular weight of 1059.29 g/mol. Its IUPAC name is 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine.

Molecular Properties

• Compound Name: 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
• PubChem CID: 162483398
• Molecular Formula: C72H42N4O2S2
• Molecular Weight: 1059.29 g/mol
• Exact Mass: 1058.27
• IUPAC Name: 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
• SMILES: c1ccc2cc3cc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5c(c4)oc4cc6c(cc45)oc4cc(N(c5ccc(-c7nc8ccccc8s7)cc5)c5ccc7cc8ccccc8cc7c5)ccc46)ccc3cc2c1
• InChI: InChI=1S/C72H42N4O2S2/c1-3-11-47-35-51-37-55(27-21-49(51)33-45(47)9-1)75(53-23-17-43(18-24-53)71-73-63-13-5-7-15-69(63)79-71)57-29-31-59-61-41-68-62(42-67(61)77-65(59)39-57)60-32-30-58(40-66(60)78-68)76(56-28-22-50-34-46-10-2-4-12-48(46)36-52(50)38-56)54-25-19-44(20-26-54)72-74-64-14-6-8-16-70(64)80-72/h1-42H
• InChIKey: NFINAWPZPUMRMC-UHFFFAOYSA-N
• XLogP: 21.59
• TPSA: 58.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.29
LogP ≤ 5	21.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine?

The IUPAC name of 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine (CID 162483398) is 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine.

What is the SMILES notation for 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine?

The canonical SMILES for 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine is c1ccc2cc3cc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5c(c4)oc4cc6c(cc45)oc4cc(N(c5ccc(-c7nc8ccccc8s7)cc5)c5ccc7cc8ccccc8cc7c5)ccc46)ccc3cc2c1.

What is the InChIKey of 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine?

The InChIKey is NFINAWPZPUMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4O2S2/c1-3-11-47-35-51-37-55(27-21-49(51)33-45(47)9-1)75(53-23-17-43(18-24-53)71-73-63-13-5-7-15-69(63)79-71)57-29-31-59-61-41-68-62(42-67(61)77-65(59)39-57)60-32-30-58(40-66(60)78-68)76(56-28-22-50-34-46-10-2-4-12-48(46)36-52(50)38-56)54-25-19-44(20-26-54)72-74-64-14-6-8-16-70(64)80-72/h1-42H.

What are the key properties of 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine?

7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine has a molecular weight of 1059.29 g/mol, XLogP of 21.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine is sourced from PubChem (CID 162483398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).