2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline

C96H59N5OS — CID 165037335

About 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline

2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline (PubChem CID 165037335) has the molecular formula C96H59N5OS and a molecular weight of 1330.63 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline
• PubChem CID: 165037335
• Molecular Formula: C96H59N5OS
• Molecular Weight: 1330.63 g/mol
• Exact Mass: 1329.44
• IUPAC Name: 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)c7ccccc7n6)ccc5c43)cc21.c1ccc2cc(-c3nc(-c4ccc5c(ccc6ccc7cc8oc9ccccc9c8cc7c65)c4)nc(-c4cccc5sc6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C49H27N3OS.C47H32N2/c1-2-9-30-24-33(21-16-28(30)8-1)47-50-48(52-49(51-47)38-12-7-15-44-46(38)37-11-4-6-14-43(37)54-44)34-22-23-35-31(25-34)19-17-29-18-20-32-26-42-40(27-39(32)45(29)35)36-10-3-5-13-41(36)53-42;1-47(2)41-17-8-6-15-37(41)40-28-39-33(27-42(40)47)22-20-30-19-21-32-26-35(23-24-36(32)44(30)39)46-48-43-18-9-7-16-38(43)45(49-46)34-14-10-13-31(25-34)29-11-4-3-5-12-29/h1-27H;3-28H,1-2H3
• InChIKey: NOXJBCODQGSVNT-UHFFFAOYSA-N
• XLogP: 26.15
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.63
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline?

The IUPAC name of 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline (CID 165037335) is 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline.

What is the SMILES notation for 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline?

The canonical SMILES for 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline is CC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)c7ccccc7n6)ccc5c43)cc21.c1ccc2cc(-c3nc(-c4ccc5c(ccc6ccc7cc8oc9ccccc9c8cc7c65)c4)nc(-c4cccc5sc6ccccc6c45)n3)ccc2c1.

What is the InChIKey of 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline?

The InChIKey is NOXJBCODQGSVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3OS.C47H32N2/c1-2-9-30-24-33(21-16-28(30)8-1)47-50-48(52-49(51-47)38-12-7-15-44-46(38)37-11-4-6-14-43(37)54-44)34-22-23-35-31(25-34)19-17-29-18-20-32-26-42-40(27-39(32)45(29)35)36-10-3-5-13-41(36)53-42;1-47(2)41-17-8-6-15-37(41)40-28-39-33(27-42(40)47)22-20-30-19-21-32-26-35(23-24-36(32)44(30)39)46-48-43-18-9-7-16-38(43)45(49-46)34-14-10-13-31(25-34)29-11-4-3-5-12-29/h1-27H;3-28H,1-2H3.

What are the key properties of 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline?

2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline has a molecular weight of 1330.63 g/mol, XLogP of 26.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(17-oxahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-1,3,5-triazine;2-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-4-(3-phenylphenyl)quinazoline is sourced from PubChem (CID 165037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).