9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine

C159H98N4O5S5 — CID 164954667

About 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine

9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine (PubChem CID 164954667) has the molecular formula C159H98N4O5S5 and a molecular weight of 2304.89 g/mol. Its IUPAC name is 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine
• PubChem CID: 164954667
• Molecular Formula: C159H98N4O5S5
• Molecular Weight: 2304.89 g/mol
• Exact Mass: 2302.61
• IUPAC Name: 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine
• SMILES: CC1(C)c2ccccc2N(c2cccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)c2)c2ccccc21.c1cc(-c2cccc3sc4ccc5c6ccccc6oc5c4c23)cc(N2c3ccccc3Oc3ccccc32)c1.c1cc(-c2cccc3sc4ccc5c6ccccc6oc5c4c23)cc(N2c3ccccc3Sc3ccccc32)c1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)cc1
• InChI: InChI=1S/C48H29NOS.C39H27NOS.C36H21NO2S.C36H21NOS2/c1-3-10-30(11-4-1)33-20-25-41-39(28-33)40-29-34(31-12-5-2-6-13-31)21-26-42(40)49(41)35-22-18-32(19-23-35)36-15-9-17-44-46(36)47-45(51-44)27-24-38-37-14-7-8-16-43(37)50-48(38)47;1-39(2)29-15-4-6-17-31(29)40(32-18-7-5-16-30(32)39)25-12-9-11-24(23-25)26-14-10-20-34-36(26)37-35(42-34)22-21-28-27-13-3-8-19-33(27)41-38(28)37;1-4-15-29-25(11-1)26-19-20-33-35(36(26)39-29)34-24(12-8-18-32(34)40-33)22-9-7-10-23(21-22)37-27-13-2-5-16-30(27)38-31-17-6-3-14-28(31)37;1-4-15-29-25(11-1)26-19-20-33-35(36(26)38-29)34-24(12-8-18-32(34)40-33)22-9-7-10-23(21-22)37-27-13-2-5-16-30(27)39-31-17-6-3-14-28(31)37/h1-29H;3-23H,1-2H3;2*1-21H
• InChIKey: AZYRONOKOTZJLG-UHFFFAOYSA-N
• XLogP: 48.53
• TPSA: 76.44 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.89
LogP ≤ 5	48.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine?

The IUPAC name of 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine (CID 164954667) is 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine.

What is the SMILES notation for 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine?

The canonical SMILES for 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine is CC1(C)c2ccccc2N(c2cccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)c2)c2ccccc21.c1cc(-c2cccc3sc4ccc5c6ccccc6oc5c4c23)cc(N2c3ccccc3Oc3ccccc32)c1.c1cc(-c2cccc3sc4ccc5c6ccccc6oc5c4c23)cc(N2c3ccccc3Sc3ccccc32)c1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)cc1.

What is the InChIKey of 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine?

The InChIKey is AZYRONOKOTZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS.C39H27NOS.C36H21NO2S.C36H21NOS2/c1-3-10-30(11-4-1)33-20-25-41-39(28-33)40-29-34(31-12-5-2-6-13-31)21-26-42(40)49(41)35-22-18-32(19-23-35)36-15-9-17-44-46(36)47-45(51-44)27-24-38-37-14-7-8-16-43(37)50-48(38)47;1-39(2)29-15-4-6-17-31(29)40(32-18-7-5-16-30(32)39)25-12-9-11-24(23-25)26-14-10-20-34-36(26)37-35(42-34)22-21-28-27-13-3-8-19-33(27)41-38(28)37;1-4-15-29-25(11-1)26-19-20-33-35(36(26)39-29)34-24(12-8-18-32(34)40-33)22-9-7-10-23(21-22)37-27-13-2-5-16-30(27)38-31-17-6-3-14-28(31)37;1-4-15-29-25(11-1)26-19-20-33-35(36(26)38-29)34-24(12-8-18-32(34)40-33)22-9-7-10-23(21-22)37-27-13-2-5-16-30(27)39-31-17-6-3-14-28(31)37/h1-29H;3-23H,1-2H3;2*1-21H.

What are the key properties of 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine?

9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine has a molecular weight of 2304.89 g/mol, XLogP of 48.53, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]acridine;9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-3,6-diphenylcarbazole;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenothiazine;10-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenoxazine is sourced from PubChem (CID 164954667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).