(1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine

C74H45N8OS3+ — CID 144777215

About (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine

(1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine (PubChem CID 144777215) has the molecular formula C74H45N8OS3+ and a molecular weight of 1158.43 g/mol. Its IUPAC name is (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine.

Molecular Properties

• Compound Name: (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine
• PubChem CID: 144777215
• Molecular Formula: C74H45N8OS3+
• Molecular Weight: 1158.43 g/mol
• Exact Mass: 1157.29
• IUPAC Name: (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine
• SMILES: [H]/N=C(C)/C=C1\[NH2+]C(c2ccc(-n3c4cc5c(cc4c4sc6ccccc6c43)oc3ccccc35)cc2)=Nc2ccc(-c3cccc4c3sc3cc5c6sc7ccccc7c6n(-c6ccc(-c7nc8ccccc8c8cc(C)nn78)cc6)c5cc34)cc21
• InChI: InChI=1S/C74H44N8OS3/c1-39(75)32-59-54-34-43(26-31-58(54)76-73(77-59)41-22-27-44(28-23-41)80-60-35-52-47-12-4-8-19-63(47)83-64(52)37-55(60)71-68(80)50-14-5-9-20-65(50)84-71)46-16-11-17-48-53-36-61-56(38-67(53)86-70(46)48)72-69(51-15-6-10-21-66(51)85-72)81(61)45-29-24-42(25-30-45)74-78-57-18-7-3-13-49(57)62-33-40(2)79-82(62)74/h3-38,75H,1-2H3,(H,76,77)/p+1/b59-32-,75-39+
• InChIKey: DAOKBAHPSBUFIO-VSHISQAMSA-O
• XLogP: 19.45
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.43
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine?

The IUPAC name of (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine (CID 144777215) is (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine.

What is the SMILES notation for (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine?

The canonical SMILES for (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine is [H]/N=C(C)/C=C1\[NH2+]C(c2ccc(-n3c4cc5c(cc4c4sc6ccccc6c43)oc3ccccc35)cc2)=Nc2ccc(-c3cccc4c3sc3cc5c6sc7ccccc7c6n(-c6ccc(-c7nc8ccccc8c8cc(C)nn78)cc6)c5cc34)cc21.

What is the InChIKey of (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine?

The InChIKey is DAOKBAHPSBUFIO-VSHISQAMSA-O. The full InChI is InChI=1S/C74H44N8OS3/c1-39(75)32-59-54-34-43(26-31-58(54)76-73(77-59)41-22-27-44(28-23-41)80-60-35-52-47-12-4-8-19-63(47)83-64(52)37-55(60)71-68(80)50-14-5-9-20-65(50)84-71)46-16-11-17-48-53-36-61-56(38-67(53)86-70(46)48)72-69(51-15-6-10-21-66(51)85-72)81(61)45-29-24-42(25-30-45)74-78-57-18-7-3-13-49(57)62-33-40(2)79-82(62)74/h3-38,75H,1-2H3,(H,76,77)/p+1/b59-32-,75-39+.

What are the key properties of (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine?

(1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine has a molecular weight of 1158.43 g/mol, XLogP of 19.45, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[6-[23-[4-(2-methylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaen-8-yl]-2-[4-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-3H-quinazolin-3-ium-4-ylidene]propan-2-imine is sourced from PubChem (CID 144777215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).