23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine

C80H51N9OS2 — CID 144777307

About 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine

23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine (PubChem CID 144777307) has the molecular formula C80H51N9OS2 and a molecular weight of 1218.48 g/mol. Its IUPAC name is 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine.

Molecular Properties

• Compound Name: 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine
• PubChem CID: 144777307
• Molecular Formula: C80H51N9OS2
• Molecular Weight: 1218.48 g/mol
• Exact Mass: 1217.37
• IUPAC Name: 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine
• SMILES: Cc1cc2c3ccccc3nc(-c3ccc(-n4c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5c6ccccc6sc54)cc3)n2n1.[H]/N=C(C)/C=C1\NC(c2ccc(-n3c4cc5c(cc4c4c6ccccc6sc43)oc3ccccc35)cc2)=Nc2ccccc21
• InChI: InChI=1S/C43H27N5S.C37H24N4OS/c1-26-23-39-31-14-5-8-16-35(31)44-42(48(39)45-26)27-19-21-29(22-20-27)47-38-24-33-30-13-6-9-17-36(30)46(28-11-3-2-4-12-28)37(33)25-34(38)41-32-15-7-10-18-40(32)49-43(41)47;1-21(38)18-30-25-9-2-5-11-29(25)39-36(40-30)22-14-16-23(17-15-22)41-31-19-27-24-8-3-6-12-32(24)42-33(27)20-28(31)35-26-10-4-7-13-34(26)43-37(35)41/h2-25H,1H3;2-20,38H,1H3,(H,39,40)/b;30-18-,38-21+
• InChIKey: URMZBKQRELXJSQ-KTZABBQWSA-N
• XLogP: 21.23
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.48
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine?

The IUPAC name of 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine (CID 144777307) is 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine.

What is the SMILES notation for 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine?

The canonical SMILES for 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine is Cc1cc2c3ccccc3nc(-c3ccc(-n4c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5c6ccccc6sc54)cc3)n2n1.[H]/N=C(C)/C=C1\NC(c2ccc(-n3c4cc5c(cc4c4c6ccccc6sc43)oc3ccccc35)cc2)=Nc2ccccc21.

What is the InChIKey of 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine?

The InChIKey is URMZBKQRELXJSQ-KTZABBQWSA-N. The full InChI is InChI=1S/C43H27N5S.C37H24N4OS/c1-26-23-39-31-14-5-8-16-35(31)44-42(48(39)45-26)27-19-21-29(22-20-27)47-38-24-33-30-13-6-9-17-36(30)46(28-11-3-2-4-12-28)37(33)25-34(38)41-32-15-7-10-18-40(32)49-43(41)47;1-21(38)18-30-25-9-2-5-11-29(25)39-36(40-30)22-14-16-23(17-15-22)41-31-19-27-24-8-3-6-12-32(24)42-33(27)20-28(31)35-26-10-4-7-13-34(26)43-37(35)41/h2-25H,1H3;2-20,38H,1H3,(H,39,40)/b;30-18-,38-21+.

What are the key properties of 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine?

23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine has a molecular weight of 1218.48 g/mol, XLogP of 21.23, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10-phenyl-21-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene;(1Z)-1-[2-[4-(10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaen-23-yl)phenyl]-3H-quinazolin-4-ylidene]propan-2-imine is sourced from PubChem (CID 144777307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).