4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline

C78H42N2 — CID 161272917

IUPAC4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
SMILESc1ccc2c(-c3cc4c5ccccc5c5cc6c(cc7c8ccccc8c8cccc6c87)c(c3)c45)cncc2c1.c1ccc2c(-c3ccc4c5cc6c7ccccc7c7cccc(c5cc5c8ccccc8c3c45)c76)cncc2c1
InChIInChI=1S/2C39H21N/c1-2-9-24-22(8-1)20-40-21-37(24)23-16-33-27-12-5-6-13-28(27)36-18-31-30-15-7-14-29-25-10-3-4-11-26(25)35(38(29)30)19-32(31)34(17-23)39(33)36;1-2-9-23-22(8-1)20-40-21-36(23)31-17-16-30-33-18-34-25-11-4-3-10-24(25)27-14-7-15-29(37(27)34)32(33)19-35-26-12-5-6-13-28(26)38(31)39(30)35/h2*1-21H
InChIKeyVEBFJEVKMXWFQP-UHFFFAOYSA-N
MW1007.21 g/mol
LogP21.70
Rot. Bonds2

About 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline

4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline (PubChem CID 161272917) has the molecular formula C78H42N2 and a molecular weight of 1007.21 g/mol. Its IUPAC name is 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline.

Molecular Properties

Compound Name4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
PubChem CID161272917
Molecular FormulaC78H42N2
Molecular Weight1007.21 g/mol
Exact Mass1006.33
IUPAC Name4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
SMILESc1ccc2c(-c3cc4c5ccccc5c5cc6c(cc7c8ccccc8c8cccc6c87)c(c3)c45)cncc2c1.c1ccc2c(-c3ccc4c5cc6c7ccccc7c7cccc(c5cc5c8ccccc8c3c45)c76)cncc2c1
InChIInChI=1S/2C39H21N/c1-2-9-24-22(8-1)20-40-21-37(24)23-16-33-27-12-5-6-13-28(27)36-18-31-30-15-7-14-29-25-10-3-4-11-26(25)35(38(29)30)19-32(31)34(17-23)39(33)36;1-2-9-23-22(8-1)20-40-21-36(23)31-17-16-30-33-18-34-25-11-4-3-10-24(25)27-14-7-15-29(37(27)34)32(33)19-35-26-12-5-6-13-28(26)38(31)39(30)35/h2*1-21H
InChIKeyVEBFJEVKMXWFQP-UHFFFAOYSA-N
XLogP21.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.21
LogP ≤ 521.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)pyridine;3-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine;3-(26-pyridin-3-yl-12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25,27-pentadecaenyl)pyridine
CID 158452838
4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264250
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
3-isoquinolin-4-ylaniline
CID 22724137
6-(4-isoquinolin-4-ylphenyl)benzo[k]phenanthridine
CID 122665268
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
CID 58569961
3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane
CID 160608354
21,28-dinaphthalen-1-ylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123857565
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene
CID 21082949
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene
CID 161163612

Frequently Asked Questions

What is the IUPAC name of 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline?
The IUPAC name of 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline (CID 161272917) is 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline.
What is the SMILES notation for 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline?
The canonical SMILES for 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline is c1ccc2c(-c3cc4c5ccccc5c5cc6c(cc7c8ccccc8c8cccc6c87)c(c3)c45)cncc2c1.c1ccc2c(-c3ccc4c5cc6c7ccccc7c7cccc(c5cc5c8ccccc8c3c45)c76)cncc2c1.
What is the InChIKey of 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline?
The InChIKey is VEBFJEVKMXWFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H21N/c1-2-9-24-22(8-1)20-40-21-37(24)23-16-33-27-12-5-6-13-28(27)36-18-31-30-15-7-14-29-25-10-3-4-11-26(25)35(38(29)30)19-32(31)34(17-23)39(33)36;1-2-9-23-22(8-1)20-40-21-36(23)31-17-16-30-33-18-34-25-11-4-3-10-24(25)27-14-7-15-29(37(27)34)32(33)19-35-26-12-5-6-13-28(26)38(31)39(30)35/h2*1-21H.
What are the key properties of 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline?
4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline has a molecular weight of 1007.21 g/mol, XLogP of 21.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline is sourced from PubChem (CID 161272917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).